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NCID-ZINC01590217

 MMsINC code: MMs02245226
Type: Neutral
Formula: C11H13N3O3
SMILES:   O=C(N)c1cc(NC(=O)C)cc(NC(=O)C)c1
InChI:   InChI=1/C11H13N3O3/c1-6(15)13-9-3-8(11(12)17)4-10(5-9)14-7(2)16/h3-5H,1-2H3,(H2,12,17)(H,13,15)(H,14,16)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.8861 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 235.243 g/mol  logS: -2.0559  SlogP: 0.7023  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0304001  Sterimol/B1: 2.48452  Sterimol/B2: 2.54555  Sterimol/B3: 5.82188
  Sterimol/B4: 6.35833  Sterimol/L: 11.9509 
 
 Surface and Volume Properties
  Accessible surface: 450.244  Positive charged surface: 282.857  Negative charged surface: 167.387  Volume: 216
  Hydrophobic surface: 254.281  Hydrophilic surface: 195.963
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.