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ASINEX-ZINC00131610

 MMsINC code: MMs00080281
Type: Neutral
Formula: C18H15ClN4O
SMILES:   Clc1cc(N\C=C(/C#N)\c2nc3c(n2C)cccc3)c(OC)cc1
InChI:   InChI=1/C18H15ClN4O/c1-23-16-6-4-3-5-14(16)22-18(23)12(10-20)11-21-15-9-13(19)7-8-17(15)24-2/h3-9,11,21H,1-2H3/b12-11-

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Potential Energy
Epot(MMFF94)=101.399 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 338.798 g/mol  logS: -4.53897  SlogP: 4.57108  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00965288  Sterimol/B1: 2.57088  Sterimol/B2: 2.57982  Sterimol/B3: 4.20144
  Sterimol/B4: 7.83185  Sterimol/L: 15.1367 
 
 Surface and Volume Properties
  Accessible surface: 563.308  Positive charged surface: 311.665  Negative charged surface: 251.642  Volume: 315.5
  Hydrophobic surface: 485.242  Hydrophilic surface: 78.066
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.