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CHEMBRIDGE-ZINC04996449

 MMsINC code: MMs00824012
Type: Neutral
Formula: C15H13N3O5
SMILES:   O(CC)c1cc(cc(N=Nc2cc([N+](=O)[O-])ccc2)c1O)C=O
InChI:   InChI=1/C15H13N3O5/c1-2-23-14-7-10(9-19)6-13(15(14)20)17-16-11-4-3-5-12(8-11)18(21)22/h3-9,20H,2H2,1H3/b17-16-

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Potential Energy
Epot(MMFF94)=157.263 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 315.285 g/mol  logS: -4.08966  SlogP: 3.927  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.087339  Sterimol/B1: 2.69135  Sterimol/B2: 4.14925  Sterimol/B3: 4.68456
  Sterimol/B4: 4.93766  Sterimol/L: 16.1022 
 
 Surface and Volume Properties
  Accessible surface: 526.387  Positive charged surface: 273.272  Negative charged surface: 253.115  Volume: 271.25
  Hydrophobic surface: 315.066  Hydrophilic surface: 211.321
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.