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ASINEX-ZINC04551097

 MMsINC code: MMs00351540
Type: Neutral
Formula: C12H15N3O5
SMILES:   O1C(CN(CC1C)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-])C
InChI:   InChI=1/C12H15N3O5/c1-8-6-13(7-9(2)20-8)11-4-3-10(14(16)17)5-12(11)15(18)19/h3-5,8-9H,6-7H2,1-2H3/t8-,9-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=154.272 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 281.268 g/mol  logS: -3.83865  SlogP: 2.1166  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.159401  Sterimol/B1: 2.34444  Sterimol/B2: 2.60445  Sterimol/B3: 4.99733
  Sterimol/B4: 6.59587  Sterimol/L: 13.5875 
 
 Surface and Volume Properties
  Accessible surface: 462.547  Positive charged surface: 244.357  Negative charged surface: 218.19  Volume: 242
  Hydrophobic surface: 262.625  Hydrophilic surface: 199.922
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.