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NCID-ZINC05048090

 MMsINC code: MMs02432487
Type: Neutral
Formula: C9H8N2O3
SMILES:   OC(=O)c1ccccc1\C=N/NC=O
InChI:   InChI=1/C9H8N2O3/c12-6-11-10-5-7-3-1-2-4-8(7)9(13)14/h1-6H,(H,11,12)(H,13,14)/b10-5-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.8132 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 192.174 g/mol  logS: -1.63593  SlogP: 0.4647  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0416751  Sterimol/B1: 2.30017  Sterimol/B2: 2.42678  Sterimol/B3: 3.13827
  Sterimol/B4: 6.4832  Sterimol/L: 11.433 
 
 Surface and Volume Properties
  Accessible surface: 369.771  Positive charged surface: 218.713  Negative charged surface: 151.059  Volume: 169.25
  Hydrophobic surface: 167.236  Hydrophilic surface: 202.535
 
 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


MMs02432488
NCID-ZINC05048090