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NCID-ZINC05371207

 MMsINC code: MMs02455936
Type: Neutral
Formula: C21H25Cl2N7O4
SMILES:   ClCCN(CCCl)c1ccc(cc1)\C=N/Nc1ncnc2n(ncc12)C1OC(CO)C(O)C1O
InChI:   InChI=1/C21H25Cl2N7O4/c22-5-7-29(8-6-23)14-3-1-13(2-4-14)9-26-28-19-15-10-27-30(20(15)25-12-24-19)21-18(33)17(32)16(11-31)34-21/h1-4,9-10,12,16-18,21,31-33H,5-8,11H2,(H,24,25,28)/b26-9-/t16-,17+,18+,21-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=209.723 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 510.382 g/mol  logS: -4.18482  SlogP: 1.2633  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0649535  Sterimol/B1: 4.20615  Sterimol/B2: 5.03289  Sterimol/B3: 5.32799
  Sterimol/B4: 7.41509  Sterimol/L: 19.3938 
 
 Surface and Volume Properties
  Accessible surface: 784.842  Positive charged surface: 503.264  Negative charged surface: 276.33  Volume: 439
  Hydrophobic surface: 381.412  Hydrophilic surface: 403.43
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 8  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.