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ASINEX-ZINC03155688

 MMsINC code: MMs00287180
Type: Neutral
Formula: C14H15N3O3
SMILES:   OCCC\N=C\c1n(ccc1)-c1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C14H15N3O3/c18-10-2-8-15-11-14-3-1-9-16(14)12-4-6-13(7-5-12)17(19)20/h1,3-7,9,11,18H,2,8,10H2/b15-11+

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Potential Energy
Epot(MMFF94)=73.1314 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 273.292 g/mol  logS: -2.58923  SlogP: 2.1868  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.049929  Sterimol/B1: 2.51997  Sterimol/B2: 2.54528  Sterimol/B3: 3.73511
  Sterimol/B4: 9.78244  Sterimol/L: 15.1155 
 
 Surface and Volume Properties
  Accessible surface: 526.922  Positive charged surface: 293.701  Negative charged surface: 233.221  Volume: 258.5
  Hydrophobic surface: 356.501  Hydrophilic surface: 170.421
 
 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.