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IBS-ZINC02428579

 MMsINC code: MMs01860997
Type: Neutral
Formula: C20H17ClN4O
SMILES:   Clc1ccccc1N1CCN(CC1)c1ncnc2c1oc1c2cccc1
InChI:   InChI=1/C20H17ClN4O/c21-15-6-2-3-7-16(15)24-9-11-25(12-10-24)20-19-18(22-13-23-20)14-5-1-4-8-17(14)26-19/h1-8,13H,9-12H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=188.957 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 364.836 g/mol  logS: -6.3921  SlogP: 4.356  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0443381  Sterimol/B1: 3.60561  Sterimol/B2: 3.61482  Sterimol/B3: 4.52413
  Sterimol/B4: 7.04635  Sterimol/L: 18.1623 
 
 Surface and Volume Properties
  Accessible surface: 599.977  Positive charged surface: 372.603  Negative charged surface: 221.53  Volume: 334
  Hydrophobic surface: 508.488  Hydrophilic surface: 91.489
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.