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ASINEX-ZINC03884755

 MMsINC code: MMs00291857
Type: Neutral
Formula: C12H13N3O6
SMILES:   OC(=O)C1CCCN(C1)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChI:   InChI=1/C12H13N3O6/c16-12(17)8-2-1-5-13(7-8)10-4-3-9(14(18)19)6-11(10)15(20)21/h3-4,6,8H,1-2,5,7H2,(H,16,17)/t8-/m0/s1

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Potential Energy
Epot(MMFF94)=115.386 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 295.251 g/mol  logS: -3.19745  SlogP: 1.804  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.159226  Sterimol/B1: 2.58238  Sterimol/B2: 3.3307  Sterimol/B3: 4.26037
  Sterimol/B4: 6.10115  Sterimol/L: 14.3201 
 
 Surface and Volume Properties
  Accessible surface: 471.945  Positive charged surface: 234.016  Negative charged surface: 237.929  Volume: 241.25
  Hydrophobic surface: 226.672  Hydrophilic surface: 245.273
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs00291858
ASINEX-ZINC03884755