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ASINEX-ZINC00328043

 MMsINC code: MMs00119235
Type: Neutral
Formula: C11H9ClN4
SMILES:   Clc1ccc(cc1)Cn1ncc(C#N)c1N
InChI:   InChI=1/C11H9ClN4/c12-10-3-1-8(2-4-10)7-16-11(14)9(5-13)6-15-16/h1-4,6H,7,14H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.6757 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 232.674 g/mol  logS: -2.60019  SlogP: 2.30508  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.158211  Sterimol/B1: 2.69203  Sterimol/B2: 3.38138  Sterimol/B3: 4.16961
  Sterimol/B4: 5.07094  Sterimol/L: 13.7629 
 
 Surface and Volume Properties
  Accessible surface: 433.018  Positive charged surface: 223.534  Negative charged surface: 209.484  Volume: 210.875
  Hydrophobic surface: 289.868  Hydrophilic surface: 143.15
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.