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CHEMBRIDGE-ZINC04531168

 MMsINC code: MMs00770776
Type: Neutral
Formula: C12H12N4O2
SMILES:   Oc1ccc(cc1)\C=N\NC=1NC(=O)C=C(N=1)C
InChI:   InChI=1/C12H12N4O2/c1-8-6-11(18)15-12(14-8)16-13-7-9-2-4-10(17)5-3-9/h2-7,17H,1H3,(H2,14,15,16,18)/b13-7+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=30.2963 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 244.254 g/mol  logS: -2.45917  SlogP: 0.7053  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00514265  Sterimol/B1: 1.969  Sterimol/B2: 2.15008  Sterimol/B3: 2.51804
  Sterimol/B4: 6.52352  Sterimol/L: 15.1738 
 
 Surface and Volume Properties
  Accessible surface: 479.307  Positive charged surface: 298.895  Negative charged surface: 180.412  Volume: 227.25
  Hydrophobic surface: 286.791  Hydrophilic surface: 192.516
 
 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.