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PUBCHEM-ZINC05563711

 MMsINC code: MMs03307944
Type: Neutral
Formula: C12H13ClN4
SMILES:   Clc1nnc(N\N=C(/CC)\C)c2c1cccc2
InChI:   InChI=1/C12H13ClN4/c1-3-8(2)14-16-12-10-7-5-4-6-9(10)11(13)15-17-12/h4-7H,3H2,1-2H3,(H,16,17)/b14-8+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.1205 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 248.717 g/mol  logS: -3.72367  SlogP: 3.481  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0257608  Sterimol/B1: 2.35361  Sterimol/B2: 3.61554  Sterimol/B3: 4.89391
  Sterimol/B4: 4.91895  Sterimol/L: 14.2839 
 
 Surface and Volume Properties
  Accessible surface: 473.295  Positive charged surface: 229.715  Negative charged surface: 232.513  Volume: 232
  Hydrophobic surface: 370.818  Hydrophilic surface: 102.477
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.