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ASINEX-ZINC04347691

 MMsINC code: MMs00326455
Type: Neutral
Formula: C12H15N3O4
SMILES:   O=[N+]([O-])c1cc([N+](=O)[O-])ccc1NC1CCCCC1
InChI:   InChI=1/C12H15N3O4/c16-14(17)10-6-7-11(12(8-10)15(18)19)13-9-4-2-1-3-5-9/h6-9,13H,1-5H2

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Potential Energy
Epot(MMFF94)=79.7605 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 265.269 g/mol  logS: -4.23294  SlogP: 3.2476  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.078593  Sterimol/B1: 2.84469  Sterimol/B2: 2.94604  Sterimol/B3: 3.76023
  Sterimol/B4: 6.75113  Sterimol/L: 14.2859 
 
 Surface and Volume Properties
  Accessible surface: 460.294  Positive charged surface: 233.153  Negative charged surface: 227.14  Volume: 234.25
  Hydrophobic surface: 297.764  Hydrophilic surface: 162.53
 
 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.