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CHEMBRIDGE-ZINC00072702

 MMsINC code: MMs00586130
Type: Neutral
Formula: C13H15N3O4
SMILES:   O(CC(O)Cn1ccnc1C)c1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C13H15N3O4/c1-10-14-6-7-15(10)8-12(17)9-20-13-4-2-11(3-5-13)16(18)19/h2-7,12,17H,8-9H2,1H3/t12-/m0/s1

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Potential Energy
Epot(MMFF94)=73.6625 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 277.28 g/mol  logS: -2.30781  SlogP: 1.80602  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0697875  Sterimol/B1: 2.00959  Sterimol/B2: 3.36245  Sterimol/B3: 4.31121
  Sterimol/B4: 6.12782  Sterimol/L: 16.913 
 
 Surface and Volume Properties
  Accessible surface: 503.639  Positive charged surface: 289.641  Negative charged surface: 213.998  Volume: 251.75
  Hydrophobic surface: 354.704  Hydrophilic surface: 148.935
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.