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PUBCHEM-ZINC05286456

 MMsINC code: MMs03233650
Type: Neutral
Formula: C13H13N3O4
SMILES:   O=C1N(c2ccccc2)C(=O)NC=C1C(=O)NCCO
InChI:   InChI=1/C13H13N3O4/c17-7-6-14-11(18)10-8-15-13(20)16(12(10)19)9-4-2-1-3-5-9/h1-5,8,17H,6-7H2,(H,14,18)(H,15,20)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.9072 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 275.264 g/mol  logS: -2.11054  SlogP: -0.2648  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0681158  Sterimol/B1: 2.53476  Sterimol/B2: 3.27896  Sterimol/B3: 3.44316
  Sterimol/B4: 7.44465  Sterimol/L: 13.4574 
 
 Surface and Volume Properties
  Accessible surface: 496.065  Positive charged surface: 308.567  Negative charged surface: 187.497  Volume: 244
  Hydrophobic surface: 315.89  Hydrophilic surface: 180.175
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.