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KEYORGANICS-ZINC03189539

 MMsINC code: MMs02113720
Type: Neutral
Formula: C13H12ClN3O
SMILES:   Clc1ccc(cc1)\C=C(\C#N)/C(=O)\N=C\N(C)C
InChI:   InChI=1/C13H12ClN3O/c1-17(2)9-16-13(18)11(8-15)7-10-3-5-12(14)6-4-10/h3-7,9H,1-2H3/b11-7+,16-9+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.8582 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 261.712 g/mol  logS: -3.43045  SlogP: 2.36348  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0166541  Sterimol/B1: 2.5671  Sterimol/B2: 2.56895  Sterimol/B3: 3.0508
  Sterimol/B4: 5.36477  Sterimol/L: 16.8488 
 
 Surface and Volume Properties
  Accessible surface: 494.594  Positive charged surface: 296.029  Negative charged surface: 198.565  Volume: 245.625
  Hydrophobic surface: 388.095  Hydrophilic surface: 106.499
 
 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.