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PUBCHEM-ZINC03600034

 MMsINC code: MMs03018698
Type: Neutral
Formula: C17H19Cl2N5O2
SMILES:   Clc1cc(cc(Cl)c1OCCCCCc1onc(c1)C)-c1nn(nn1)C
InChI:   InChI=1/C17H19Cl2N5O2/c1-11-8-13(26-22-11)6-4-3-5-7-25-16-14(18)9-12(10-15(16)19)17-20-23-24(2)21-17/h8-10H,3-7H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.9184 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.278 g/mol  logS: -4.98143  SlogP: 4.63129  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0174243  Sterimol/B1: 3.17291  Sterimol/B2: 3.70848  Sterimol/B3: 4.46325
  Sterimol/B4: 4.90909  Sterimol/L: 23.3944 
 
 Surface and Volume Properties
  Accessible surface: 681.802  Positive charged surface: 376.501  Negative charged surface: 305.301  Volume: 347.25
  Hydrophobic surface: 578.323  Hydrophilic surface: 103.479
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.