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CHEMBLOCK-ZINC04333099

 MMsINC code: MMs00547347
Type: Neutral
Formula: C10H10N4O3
SMILES:   Oc1cc(Nc2n(cnc2[N+](=O)[O-])C)ccc1
InChI:   InChI=1/C10H10N4O3/c1-13-6-11-9(14(16)17)10(13)12-7-3-2-4-8(15)5-7/h2-6,12,15H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.7262 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 234.215 g/mol  logS: -2.55423  SlogP: 2.1367  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.179312  Sterimol/B1: 2.04529  Sterimol/B2: 2.55846  Sterimol/B3: 4.76309
  Sterimol/B4: 7.41749  Sterimol/L: 11.9451 
 
 Surface and Volume Properties
  Accessible surface: 422.12  Positive charged surface: 251.691  Negative charged surface: 170.43  Volume: 205.25
  Hydrophobic surface: 251.115  Hydrophilic surface: 171.005
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.