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NCID-ZINC04707813

 MMsINC code: MMs02395694
Type: Neutral
Formula: C16H18Cl2N6O
SMILES:   ClCCN(Cc1cc(Nc2ncnc3[nH]cnc23)ccc1O)CCCl
InChI:   InChI=1/C16H18Cl2N6O/c17-3-5-24(6-4-18)8-11-7-12(1-2-13(11)25)23-16-14-15(20-9-19-14)21-10-22-16/h1-2,7,9-10,25H,3-6,8H2,(H2,19,20,21,22,23)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.53 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.267 g/mol  logS: -4.44358  SlogP: 3.3481  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0571051  Sterimol/B1: 3.26918  Sterimol/B2: 3.30156  Sterimol/B3: 4.32979
  Sterimol/B4: 6.98832  Sterimol/L: 18.3477 
 
 Surface and Volume Properties
  Accessible surface: 622.505  Positive charged surface: 391.072  Negative charged surface: 231.433  Volume: 334.875
  Hydrophobic surface: 311.221  Hydrophilic surface: 311.284
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 6  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


MMs02395695
NCID-ZINC04707813