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ASINEX-ZINC04243512

 MMsINC code: MMs00321425
Type: Neutral
Formula: C11H15N3O2
SMILES:   O=[N+]([O-])c1cc(N)ccc1N1CCCCC1
InChI:   InChI=1/C11H15N3O2/c12-9-4-5-10(11(8-9)14(15)16)13-6-2-1-3-7-13/h4-5,8H,1-3,6-7,12H2

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Potential Energy
Epot(MMFF94)=105.616 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 221.26 g/mol  logS: -2.57755  SlogP: 2.1673  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.123758  Sterimol/B1: 2.49307  Sterimol/B2: 3.60277  Sterimol/B3: 3.63762
  Sterimol/B4: 6.72976  Sterimol/L: 12.7724 
 
 Surface and Volume Properties
  Accessible surface: 415.451  Positive charged surface: 275.982  Negative charged surface: 139.469  Volume: 209.625
  Hydrophobic surface: 276.935  Hydrophilic surface: 138.516
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 0  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.