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ASINEX-ZINC00343807

 MMsINC code: MMs00121533
Type: Neutral
Formula: C11H11N3O3
SMILES:   O(C)c1ccc(cc1)Cn1cc([N+](=O)[O-])nc1
InChI:   InChI=1/C11H11N3O3/c1-17-10-4-2-9(3-5-10)6-13-7-11(12-8-13)14(15)16/h2-5,7-8H,6H2,1H3

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Potential Energy
Epot(MMFF94)=75.7945 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 233.227 g/mol  logS: -2.80288  SlogP: 2.1146  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.106249  Sterimol/B1: 3.0518  Sterimol/B2: 3.45428  Sterimol/B3: 4.20369
  Sterimol/B4: 5.37717  Sterimol/L: 14.0926 
 
 Surface and Volume Properties
  Accessible surface: 441.538  Positive charged surface: 261.921  Negative charged surface: 179.617  Volume: 210.875
  Hydrophobic surface: 290.557  Hydrophilic surface: 150.981
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.