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NCID-ZINC01720826

 MMsINC code: MMs02345734
Type: Neutral
Formula: C12H11N3O6
SMILES:   o1c(ccc1[N+](=O)[O-])C(=O)CN1C=CC(OCC)=NC1=O
InChI:   InChI=1/C12H11N3O6/c1-2-20-10-5-6-14(12(17)13-10)7-8(16)9-3-4-11(21-9)15(18)19/h3-6H,2,7H2,1H3

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Potential Energy
Epot(MMFF94)=53.235 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 293.235 g/mol  logS: -3.91695  SlogP: 1.7548  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0487052  Sterimol/B1: 3.38567  Sterimol/B2: 3.53361  Sterimol/B3: 3.85083
  Sterimol/B4: 4.07916  Sterimol/L: 17.9908 
 
 Surface and Volume Properties
  Accessible surface: 515.503  Positive charged surface: 268.162  Negative charged surface: 247.341  Volume: 244.5
  Hydrophobic surface: 284.262  Hydrophilic surface: 231.241
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.