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OTAVA-ZINC00147946

 MMsINC code: MMs02554727
Type: Neutral
Formula: C14H13ClN4O
SMILES:   Clc1c(N\N=C/C(=C\c2ccccc2)/C)cnnc1O
InChI:   InChI=1/C14H13ClN4O/c1-10(7-11-5-3-2-4-6-11)8-16-18-12-9-17-19-14(20)13(12)15/h2-9H,1H3,(H2,18,19,20)/b10-7+,16-8-

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Potential Energy
Epot(MMFF94)=135.023 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 288.738 g/mol  logS: -2.94796  SlogP: 3.3368  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0205836  Sterimol/B1: 2.17867  Sterimol/B2: 3.21025  Sterimol/B3: 4.28378
  Sterimol/B4: 4.79509  Sterimol/L: 15.4639 
 
 Surface and Volume Properties
  Accessible surface: 498.413  Positive charged surface: 266.234  Negative charged surface: 232.18  Volume: 262.625
  Hydrophobic surface: 353.911  Hydrophilic surface: 144.502
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.