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KEYORGANICS-ZINC04073203

 MMsINC code: MMs02121145
Type: Neutral
Formula: C15H9ClN4
SMILES:   Clc1ccc(cc1)\C=C/C=1n2ncc(c2N=CC=1)C#N
InChI:   InChI=1/C15H9ClN4/c16-13-4-1-11(2-5-13)3-6-14-7-8-18-15-12(9-17)10-19-20(14)15/h1-8,10H/b6-3-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.564 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 280.718 g/mol  logS: -4.26218  SlogP: 3.67838  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.151407  Sterimol/B1: 2.69389  Sterimol/B2: 5.01188  Sterimol/B3: 5.07706
  Sterimol/B4: 5.08151  Sterimol/L: 13.89 
 
 Surface and Volume Properties
  Accessible surface: 489.175  Positive charged surface: 246.366  Negative charged surface: 242.809  Volume: 254
  Hydrophobic surface: 360.133  Hydrophilic surface: 129.042
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.