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ENAMINE-ZINC06566408

 MMsINC code: MMs01675447
Type: Neutral
Formula: C17H13ClN4O
SMILES:   Clc1nnc(N\N=C\c2cc(Oc3ccccc3)ccc2)cc1
InChI:   InChI=1/C17H13ClN4O/c18-16-9-10-17(22-20-16)21-19-12-13-5-4-8-15(11-13)23-14-6-2-1-3-7-14/h1-12H,(H,21,22)/b19-12+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.922 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 324.771 g/mol  logS: -4.88111  SlogP: 4.3683  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0475316  Sterimol/B1: 2.45186  Sterimol/B2: 2.88174  Sterimol/B3: 4.64425
  Sterimol/B4: 6.43514  Sterimol/L: 19.596 
 
 Surface and Volume Properties
  Accessible surface: 589.042  Positive charged surface: 286.767  Negative charged surface: 302.275  Volume: 298.875
  Hydrophobic surface: 486.321  Hydrophilic surface: 102.721
 
 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.