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KEYORGANICS-ZINC01405218

 MMsINC code: MMs02108934
Type: Neutral
Formula: C10H9ClN4
SMILES:   Clc1ccc(cc1)-c1nnnn1CC=C
InChI:   InChI=1/C10H9ClN4/c1-2-7-15-10(12-13-14-15)8-3-5-9(11)6-4-8/h2-6H,1,7H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.1878 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 220.663 g/mol  logS: -3.14565  SlogP: 2.4459  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0521093  Sterimol/B1: 2.3318  Sterimol/B2: 2.95357  Sterimol/B3: 3.31538
  Sterimol/B4: 6.4213  Sterimol/L: 12.3729 
 
 Surface and Volume Properties
  Accessible surface: 410.41  Positive charged surface: 161.04  Negative charged surface: 216.013  Volume: 197
  Hydrophobic surface: 309.592  Hydrophilic surface: 100.818
 
 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.