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CHEMBRIDGE-ZINC04059607

 MMsINC code: MMs00761054
Type: Neutral
Formula: C13H12N4O5
SMILES:   O(c1ncnc(N)c1[N+](=O)[O-])c1ccc(cc1)C(OCC)=O
InChI:   InChI=1/C13H12N4O5/c1-2-21-13(18)8-3-5-9(6-4-8)22-12-10(17(19)20)11(14)15-7-16-12/h3-7H,2H2,1H3,(H2,14,15,16)

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Potential Energy
Epot(MMFF94)=55.6564 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 304.262 g/mol  logS: -3.91302  SlogP: 1.936  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0560536  Sterimol/B1: 2.50028  Sterimol/B2: 3.9955  Sterimol/B3: 4.63761
  Sterimol/B4: 4.70299  Sterimol/L: 17.4861 
 
 Surface and Volume Properties
  Accessible surface: 536.963  Positive charged surface: 320.281  Negative charged surface: 216.682  Volume: 258.75
  Hydrophobic surface: 274.243  Hydrophilic surface: 262.72
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.