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PUBCHEM-ZINC02573076

 MMsINC code: MMs02903272
Type: Neutral
Formula: C11H9N3O3
SMILES:   O(c1cc(N)cc([N+](=O)[O-])c1)c1cccnc1
InChI:   InChI=1/C11H9N3O3/c12-8-4-9(14(15)16)6-11(5-8)17-10-2-1-3-13-7-10/h1-7H,12H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.3753 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 231.211 g/mol  logS: -2.42056  SlogP: 2.3643  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.126117  Sterimol/B1: 2.47313  Sterimol/B2: 4.82556  Sterimol/B3: 4.92538
  Sterimol/B4: 4.94565  Sterimol/L: 12.1134 
 
 Surface and Volume Properties
  Accessible surface: 426.453  Positive charged surface: 246.438  Negative charged surface: 180.015  Volume: 202.25
  Hydrophobic surface: 267.493  Hydrophilic surface: 158.96
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.