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NCID-ZINC04887370

 MMsINC code: MMs02412735
Type: Neutral
Formula: C8H7ClN4
SMILES:   Clc1ncnc2n(cnc12)CC=C
InChI:   InChI=1/C8H7ClN4/c1-2-3-13-5-12-6-7(9)10-4-11-8(6)13/h2,4-5H,1,3H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.2506 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 194.625 g/mol  logS: -2.90773  SlogP: 1.9321  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0816616  Sterimol/B1: 2.35409  Sterimol/B2: 3.68218  Sterimol/B3: 3.85092
  Sterimol/B4: 4.40878  Sterimol/L: 11.9431 
 
 Surface and Volume Properties
  Accessible surface: 377.604  Positive charged surface: 217.633  Negative charged surface: 159.971  Volume: 172.25
  Hydrophobic surface: 228.292  Hydrophilic surface: 149.312
 
 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.