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PUBCHEM-ZINC06228182

 MMsINC code: MMs03623186
Type: Neutral
Formula: C13H11N3O2
SMILES:   O=C1NC(=O)NC=C1\N=C\C=C/c1ccccc1
InChI:   InChI=1/C13H11N3O2/c17-12-11(9-15-13(18)16-12)14-8-4-7-10-5-2-1-3-6-10/h1-9H,(H2,15,16,17,18)/b7-4-,14-8+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.7437 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 241.25 g/mol  logS: -2.87964  SlogP: 1.4514  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.106944  Sterimol/B1: 2.52113  Sterimol/B2: 2.90652  Sterimol/B3: 4.26549
  Sterimol/B4: 6.95266  Sterimol/L: 13.1985 
 
 Surface and Volume Properties
  Accessible surface: 457.726  Positive charged surface: 250.335  Negative charged surface: 207.39  Volume: 222.875
  Hydrophobic surface: 295.129  Hydrophilic surface: 162.597
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.