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IBS-ZINC05009181

 MMsINC code: MMs01911407
Type: Neutral
Formula: C12H12N4O3
SMILES:   O=C1NC(=NN=C1)Nc1cc(ccc1)C(OCC)=O
InChI:   InChI=1/C12H12N4O3/c1-2-19-11(18)8-4-3-5-9(6-8)14-12-15-10(17)7-13-16-12/h3-7H,2H2,1H3,(H2,14,15,16,17)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.0125 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 260.253 g/mol  logS: -3.00729  SlogP: 0.7468  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0224688  Sterimol/B1: 2.71967  Sterimol/B2: 2.77746  Sterimol/B3: 3.92543
  Sterimol/B4: 6.33187  Sterimol/L: 15.6805 
 
 Surface and Volume Properties
  Accessible surface: 489.302  Positive charged surface: 311.051  Negative charged surface: 178.251  Volume: 233.75
  Hydrophobic surface: 263.151  Hydrophilic surface: 226.151
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.