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CHEMBRIDGE-ZINC04958143

 MMsINC code: MMs00815810
Type: Neutral
Formula: C16H13N3O6
SMILES:   O1c2cc(ccc2OC1)C(O\N=C(\N)/Cc1ccc([N+](=O)[O-])cc1)=O
InChI:   InChI=1/C16H13N3O6/c17-15(7-10-1-4-12(5-2-10)19(21)22)18-25-16(20)11-3-6-13-14(8-11)24-9-23-13/h1-6,8H,7,9H2,(H2,17,18)

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Potential Energy
Epot(MMFF94)=130.358 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 343.295 g/mol  logS: -4.73503  SlogP: 1.99517  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0476464  Sterimol/B1: 2.4282  Sterimol/B2: 4.844  Sterimol/B3: 5.54085
  Sterimol/B4: 5.78745  Sterimol/L: 15.7804 
 
 Surface and Volume Properties
  Accessible surface: 570.944  Positive charged surface: 325.641  Negative charged surface: 245.303  Volume: 292.25
  Hydrophobic surface: 335.439  Hydrophilic surface: 235.505
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.