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IBS-ZINC02298807

 MMsINC code: MMs01826964
Type: Neutral
Formula: C12H13N3O3
SMILES:   O=C(Nc1c2[n+]([O-])c(C)c([n+]([O-])c2ccc1)C)C
InChI:   InChI=1/C12H13N3O3/c1-7-8(2)15(18)12-10(13-9(3)16)5-4-6-11(12)14(7)17/h4-6H,1-3H3,(H,13,16)

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Potential Energy
Epot(MMFF94)=74.4279 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 247.254 g/mol  logS: -2.18689  SlogP: 0.68184  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0262846  Sterimol/B1: 2.41278  Sterimol/B2: 2.49858  Sterimol/B3: 4.4006
  Sterimol/B4: 5.65308  Sterimol/L: 13.0359 
 
 Surface and Volume Properties
  Accessible surface: 435.773  Positive charged surface: 241.68  Negative charged surface: 194.093  Volume: 222.75
  Hydrophobic surface: 347.843  Hydrophilic surface: 87.93
 
 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.