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IBS-ZINC02285346

 MMsINC code: MMs01823755
Type: Neutral
Formula: C12H13ClN4
SMILES:   Clc1nnc(NNC(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/h4-7,14H,2-3H2,1H3,(H,16,17)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.9086 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 248.717 g/mol  logS: -3.43734  SlogP: 3.1234  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0248037  Sterimol/B1: 2.12113  Sterimol/B2: 3.50269  Sterimol/B3: 4.80704
  Sterimol/B4: 5.04518  Sterimol/L: 14.2041 
 
 Surface and Volume Properties
  Accessible surface: 465.474  Positive charged surface: 213.718  Negative charged surface: 241.588  Volume: 231.25
  Hydrophobic surface: 335.432  Hydrophilic surface: 130.042
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.