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CHEMDIV-ZINC00055696

 MMsINC code: MMs00830140
Type: Neutral
Formula: C12H9N5O3
SMILES:   O=C1N(CC(=O)Nc2nc[nH]n2)C(=O)c2c1cccc2
InChI:   InChI=1/C12H9N5O3/c18-9(15-12-13-6-14-16-12)5-17-10(19)7-3-1-2-4-8(7)11(17)20/h1-4,6H,5H2,(H2,13,14,15,16,18)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=30.5541 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 271.236 g/mol  logS: -3.1314  SlogP: 0.0394  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0863011  Sterimol/B1: 3.18214  Sterimol/B2: 3.31054  Sterimol/B3: 4.68493
  Sterimol/B4: 4.76427  Sterimol/L: 15.6548 
 
 Surface and Volume Properties
  Accessible surface: 474.472  Positive charged surface: 288.837  Negative charged surface: 185.635  Volume: 230.375
  Hydrophobic surface: 258.931  Hydrophilic surface: 215.541
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  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.