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ENAMINE-ZINC06590108

 MMsINC code: MMs01681240
Type: Neutral
Formula: C13H7ClN4O2
SMILES:   Clc1ccc(cc1)COC1=NC(C#N)=C(NC1=O)C#N
InChI:   InChI=1/C13H7ClN4O2/c14-9-3-1-8(2-4-9)7-20-13-12(19)17-10(5-15)11(6-16)18-13/h1-4H,7H2,(H,17,19)

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Potential Energy
Epot(MMFF94)=80.2354 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 286.678 g/mol  logS: -4.30874  SlogP: 1.91007  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.070732  Sterimol/B1: 2.4209  Sterimol/B2: 4.7639  Sterimol/B3: 4.81671
  Sterimol/B4: 4.85838  Sterimol/L: 17.2458 
 
 Surface and Volume Properties
  Accessible surface: 504.15  Positive charged surface: 226.363  Negative charged surface: 277.787  Volume: 244.625
  Hydrophobic surface: 250.83  Hydrophilic surface: 253.32
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.