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ASINEX-ZINC02065235

 MMsINC code: MMs00262635
Type: Neutral
Formula: C13H13N3O3
SMILES:   OCC\N=C\c1n(ccc1)-c1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C13H13N3O3/c17-9-7-14-10-13-2-1-8-15(13)11-3-5-12(6-4-11)16(18)19/h1-6,8,10,17H,7,9H2/b14-10+

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Potential Energy
Epot(MMFF94)=81.5714 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 259.265 g/mol  logS: -2.38746  SlogP: 1.7967  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0590064  Sterimol/B1: 2.53554  Sterimol/B2: 2.58351  Sterimol/B3: 3.72265
  Sterimol/B4: 8.65322  Sterimol/L: 14.7469 
 
 Surface and Volume Properties
  Accessible surface: 496.788  Positive charged surface: 272.203  Negative charged surface: 224.585  Volume: 240.75
  Hydrophobic surface: 329.094  Hydrophilic surface: 167.694
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.