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CHEMBLOCK-ZINC04708871

 MMsINC code: MMs00571693
Type: Neutral
Formula: C8H9N3O3
SMILES:   O=C(N)c1cc(N)c(C)c([N+](=O)[O-])c1
InChI:   InChI=1/C8H9N3O3/c1-4-6(9)2-5(8(10)12)3-7(4)11(13)14/h2-3H,9H2,1H3,(H2,10,12)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.9022 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 195.178 g/mol  logS: -2.30858  SlogP: 0.58432  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.018239  Sterimol/B1: 2.41872  Sterimol/B2: 2.50933  Sterimol/B3: 4.84778
  Sterimol/B4: 4.86458  Sterimol/L: 10.801 
 
 Surface and Volume Properties
  Accessible surface: 361.667  Positive charged surface: 187.005  Negative charged surface: 174.662  Volume: 165.875
  Hydrophobic surface: 131.138  Hydrophilic surface: 230.529
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  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.