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ASINEX-ZINC04179345

 MMsINC code: MMs00315485
Type: Neutral
Formula: C11H14N4O4
SMILES:   O=[N+]([O-])c1cc([N+](=O)[O-])ccc1N1CC(NCC1)C
InChI:   InChI=1/C11H14N4O4/c1-8-7-13(5-4-12-8)10-3-2-9(14(16)17)6-11(10)15(18)19/h2-3,6,8,12H,4-5,7H2,1H3/t8-/m1/s1

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Potential Energy
Epot(MMFF94)=144.488 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 266.257 g/mol  logS: -3.13574  SlogP: 1.3011  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.161291  Sterimol/B1: 2.5157  Sterimol/B2: 2.68796  Sterimol/B3: 5.46776
  Sterimol/B4: 6.11822  Sterimol/L: 13.7231 
 
 Surface and Volume Properties
  Accessible surface: 449.386  Positive charged surface: 245.504  Negative charged surface: 203.882  Volume: 229
  Hydrophobic surface: 248.654  Hydrophilic surface: 200.732
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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


MMs00315486
ASINEX-ZINC04179345