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NCID-ZINC01663972

 MMsINC code: MMs02300283
Type: Neutral
Formula: C7H4ClN5
SMILES:   Clc1ncnc2n(cnc12)CC#N
InChI:   InChI=1/C7H4ClN5/c8-6-5-7(11-3-10-6)13(2-1-9)4-12-5/h3-4H,2H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.4533 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 193.597 g/mol  logS: -2.78887  SlogP: 1.26968  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0840965  Sterimol/B1: 2.4951  Sterimol/B2: 2.49989  Sterimol/B3: 3.88588
  Sterimol/B4: 5.55835  Sterimol/L: 10.8156 
 
 Surface and Volume Properties
  Accessible surface: 358.897  Positive charged surface: 199.776  Negative charged surface: 159.122  Volume: 160.875
  Hydrophobic surface: 180.12  Hydrophilic surface: 178.777
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.