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MAYBRIDGE-ZINC00171101

 MMsINC code: MMs02146141
Type: Neutral
Formula: C11H12N4O3
SMILES:   O1CCN(CC1)C(=O)Nc1cc2nonc2cc1
InChI:   InChI=1/C11H12N4O3/c16-11(15-3-5-17-6-4-15)12-8-1-2-9-10(7-8)14-18-13-9/h1-2,7H,3-6H2,(H,12,16)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.477 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 248.242 g/mol  logS: -2.06833  SlogP: 1.0869  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0402955  Sterimol/B1: 2.70718  Sterimol/B2: 2.85319  Sterimol/B3: 3.68323
  Sterimol/B4: 4.97504  Sterimol/L: 14.1047 
 
 Surface and Volume Properties
  Accessible surface: 439.526  Positive charged surface: 302.925  Negative charged surface: 136.6  Volume: 215.125
  Hydrophobic surface: 290.235  Hydrophilic surface: 149.291
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.