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CHEMDIV-ZINC06768815

 MMsINC code: MMs01018217
Type: Neutral
Formula: C16H14ClN3O
SMILES:   Clc1cc(NC(=O)n2ncc3c2cccc3C)c(cc1)C
InChI:   InChI=1/C16H14ClN3O/c1-10-4-3-5-15-13(10)9-18-20(15)16(21)19-14-8-12(17)7-6-11(14)2/h3-9H,1-2H3,(H,19,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.9265 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 299.761 g/mol  logS: -4.98268  SlogP: 4.38674  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0172191  Sterimol/B1: 2.66014  Sterimol/B2: 2.91283  Sterimol/B3: 3.27536
  Sterimol/B4: 6.66221  Sterimol/L: 15.637 
 
 Surface and Volume Properties
  Accessible surface: 526.758  Positive charged surface: 270.298  Negative charged surface: 251.173  Volume: 277
  Hydrophobic surface: 483.183  Hydrophilic surface: 43.575
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.