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ACROSORGANICS-ZINC03861430

 MMsINC code: MMs00015913
Type: Neutral
Formula: C8H10N2O4
SMILES:   O(C)c1cc([N+](=O)[O-])c(OC)cc1N
InChI:   InChI=1/C8H10N2O4/c1-13-7-4-6(10(11)12)8(14-2)3-5(7)9/h3-4H,9H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.1095 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 198.178 g/mol  logS: -1.99675  SlogP: 1.1942  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0210702  Sterimol/B1: 2.37537  Sterimol/B2: 2.37704  Sterimol/B3: 4.49326
  Sterimol/B4: 5.62234  Sterimol/L: 12.1887 
 
 Surface and Volume Properties
  Accessible surface: 386.307  Positive charged surface: 271.312  Negative charged surface: 114.995  Volume: 172.125
  Hydrophobic surface: 242.018  Hydrophilic surface: 144.289
 
 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.