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SIAL-ZINC04566785

 MMsINC code: MMs03923590
Type: Neutral
Formula: C10H9N3O2
SMILES:   O(C)c1cc2c(N(C)C(=O)C2=[N+]=[N-])cc1
InChI:   InChI=1/C10H9N3O2/c1-13-8-4-3-6(15-2)5-7(8)9(12-11)10(13)14/h3-5H,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.3267 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 203.201 g/mol  logS: -2.20658  SlogP: 0.6905  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0179035  Sterimol/B1: 2.24218  Sterimol/B2: 2.37733  Sterimol/B3: 2.51304
  Sterimol/B4: 7.77013  Sterimol/L: 12.3117 
 
 Surface and Volume Properties
  Accessible surface: 394.223  Positive charged surface: 237.591  Negative charged surface: 156.631  Volume: 185.375
  Hydrophobic surface: 274.827  Hydrophilic surface: 119.396
 
 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.