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CHEMBLOCK-ZINC00095050

 MMsINC code: MMs00497090
Type: Neutral
Formula: C12H10N4O2
SMILES:   O=C1N(C)C(=O)Nc2n(ncc12)-c1ccccc1
InChI:   InChI=1/C12H10N4O2/c1-15-11(17)9-7-13-16(10(9)14-12(15)18)8-5-3-2-4-6-8/h2-7H,1H3,(H,14,18)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.5864 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 242.238 g/mol  logS: -2.29708  SlogP: 1.4898  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0266615  Sterimol/B1: 2.52298  Sterimol/B2: 2.90683  Sterimol/B3: 3.37044
  Sterimol/B4: 5.81972  Sterimol/L: 13.5595 
 
 Surface and Volume Properties
  Accessible surface: 432.8  Positive charged surface: 257.793  Negative charged surface: 175.007  Volume: 215
  Hydrophobic surface: 321.925  Hydrophilic surface: 110.875
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.