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NCID-ZINC01580352

 MMsINC code: MMs02237979
Type: Neutral
Formula: C14H10ClN3
SMILES:   Clc1cc2[nH]c3CCc4c(ncnc4)-c3c2cc1
InChI:   InChI=1/C14H10ClN3/c15-9-2-3-10-12(5-9)18-11-4-1-8-6-16-7-17-14(8)13(10)11/h2-3,5-7,18H,1,4H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.4654 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 255.708 g/mol  logS: -4.07893  SlogP: 3.37684  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0228442  Sterimol/B1: 2.85152  Sterimol/B2: 2.99256  Sterimol/B3: 3.75209
  Sterimol/B4: 6.16466  Sterimol/L: 13.9767 
 
 Surface and Volume Properties
  Accessible surface: 438.924  Positive charged surface: 263.868  Negative charged surface: 168.398  Volume: 229.125
  Hydrophobic surface: 350.044  Hydrophilic surface: 88.88
 
 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.