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KEYORGANICS-ZINC01398338

 MMsINC code: MMs02104784
Type: Neutral
Formula: C11H8N4O2
SMILES:   O=C1NC(=O)Nc2n(ncc12)-c1ccccc1
InChI:   InChI=1/C11H8N4O2/c16-10-8-6-12-15(7-4-2-1-3-5-7)9(8)13-11(17)14-10/h1-6H,(H2,13,14,16,17)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.0799 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 228.211 g/mol  logS: -2.40307  SlogP: 1.1476  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0281068  Sterimol/B1: 2.55377  Sterimol/B2: 2.68332  Sterimol/B3: 4.10704
  Sterimol/B4: 5.14851  Sterimol/L: 12.71 
 
 Surface and Volume Properties
  Accessible surface: 405.648  Positive charged surface: 211.302  Negative charged surface: 194.346  Volume: 197.75
  Hydrophobic surface: 247.26  Hydrophilic surface: 158.388
 
 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.