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ASINEX-ZINC04321353

 MMsINC code: MMs00325793
Type: Neutral
Formula: C11H16N4O4
SMILES:   O=[N+]([O-])c1cc([N+](=O)[O-])ccc1NCCCN(C)C
InChI:   InChI=1/C11H16N4O4/c1-13(2)7-3-6-12-10-5-4-9(14(16)17)8-11(10)15(18)19/h4-5,8,12H,3,6-7H2,1-2H3

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Potential Energy
Epot(MMFF94)=82.9421 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 268.273 g/mol  logS: -2.86146  SlogP: 1.8666  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0303596  Sterimol/B1: 2.43126  Sterimol/B2: 3.27356  Sterimol/B3: 3.81504
  Sterimol/B4: 6.05086  Sterimol/L: 16.4601 
 
 Surface and Volume Properties
  Accessible surface: 494.829  Positive charged surface: 294.385  Negative charged surface: 200.444  Volume: 241.25
  Hydrophobic surface: 325.569  Hydrophilic surface: 169.26
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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


MMs00325794
ASINEX-ZINC04321353