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ASINEX-ZINC04067327

 MMsINC code: MMs00301665
Type: Neutral
Formula: C14H10ClN5O
SMILES:   Clc1cc(\C=C(\C#N)/c2n[nH]c(N)c2C#N)c(OC)cc1
InChI:   InChI=1/C14H10ClN5O/c1-21-12-3-2-10(15)5-8(12)4-9(6-16)13-11(7-17)14(18)20-19-13/h2-5H,1H3,(H3,18,19,20)/b9-4-

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Potential Energy
Epot(MMFF94)=99.7351 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 299.721 g/mol  logS: -3.77582  SlogP: 2.58977  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.115821  Sterimol/B1: 2.24466  Sterimol/B2: 4.811  Sterimol/B3: 5.46936
  Sterimol/B4: 6.41401  Sterimol/L: 13.1781 
 
 Surface and Volume Properties
  Accessible surface: 501.604  Positive charged surface: 277.375  Negative charged surface: 224.229  Volume: 263.25
  Hydrophobic surface: 284.812  Hydrophilic surface: 216.792
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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.