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IBS-ZINC05501435

 MMsINC code: MMs01954263
Type: Neutral
Formula: C20H17ClN4O
SMILES:   Clc1ccc(cc1)C(=O)Nc1nn(c2nc3cc(ccc3cc12)C)CC
InChI:   InChI=1/C20H17ClN4O/c1-3-25-19-16(11-14-5-4-12(2)10-17(14)22-19)18(24-25)23-20(26)13-6-8-15(21)9-7-13/h4-11H,3H2,1-2H3,(H,23,24,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.3832 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 364.836 g/mol  logS: -7.20388  SlogP: 5.08492  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0130193  Sterimol/B1: 2.05689  Sterimol/B2: 2.50871  Sterimol/B3: 3.43879
  Sterimol/B4: 9.47015  Sterimol/L: 18.9985 
 
 Surface and Volume Properties
  Accessible surface: 622.851  Positive charged surface: 334.045  Negative charged surface: 278.97  Volume: 339
  Hydrophobic surface: 530.969  Hydrophilic surface: 91.882
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.