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CHEMBLOCK-ZINC02549464

 MMsINC code: MMs00532909
Type: Neutral
Formula: C13H12N2O4
SMILES:   O(c1ccccc1OC)c1cc(N)cc([N+](=O)[O-])c1
InChI:   InChI=1/C13H12N2O4/c1-18-12-4-2-3-5-13(12)19-11-7-9(14)6-10(8-11)15(16)17/h2-8H,14H2,1H3

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Potential Energy
Epot(MMFF94)=88.3188 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 260.249 g/mol  logS: -3.72908  SlogP: 2.9779  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.168443  Sterimol/B1: 2.55082  Sterimol/B2: 4.56875  Sterimol/B3: 5.33175
  Sterimol/B4: 6.58293  Sterimol/L: 13.1891 
 
 Surface and Volume Properties
  Accessible surface: 475.663  Positive charged surface: 275.05  Negative charged surface: 200.613  Volume: 234.375
  Hydrophobic surface: 323.219  Hydrophilic surface: 152.444
 
 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.