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PUBCHEM-ZINC00999170

 MMsINC code: MMs02753091
Type: Neutral
Formula: C12H8N2O2
SMILES:   O=C1c2c(cccc2)C(=O)c2ncn(c12)C
InChI:   InChI=1/C12H8N2O2/c1-14-6-13-9-10(14)12(16)8-5-3-2-4-7(8)11(9)15/h2-6H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.3204 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 212.208 g/mol  logS: -2.68907  SlogP: 1.5547  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00809509  Sterimol/B1: 2.10226  Sterimol/B2: 2.51306  Sterimol/B3: 2.92802
  Sterimol/B4: 5.90104  Sterimol/L: 12.2983 
 
 Surface and Volume Properties
  Accessible surface: 390.203  Positive charged surface: 244.374  Negative charged surface: 145.83  Volume: 192.5
  Hydrophobic surface: 292.261  Hydrophilic surface: 97.942
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.