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ENAMINE-ZINC04353144

 MMsINC code: MMs01538936
Type: Neutral
Formula: C11H14N4O4
SMILES:   O=[N+]([O-])c1cc([N+](=O)[O-])ccc1NN=C(CC)CC
InChI:   InChI=1/C11H14N4O4/c1-3-8(4-2)12-13-10-6-5-9(14(16)17)7-11(10)15(18)19/h5-7,13H,3-4H2,1-2H3

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Potential Energy
Epot(MMFF94)=84.4319 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 266.257 g/mol  logS: -3.53653  SlogP: 3.0909  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0494212  Sterimol/B1: 2.15936  Sterimol/B2: 2.96688  Sterimol/B3: 4.05734
  Sterimol/B4: 6.03905  Sterimol/L: 14.4385 
 
 Surface and Volume Properties
  Accessible surface: 474.501  Positive charged surface: 222.373  Negative charged surface: 252.128  Volume: 236.75
  Hydrophobic surface: 274.083  Hydrophilic surface: 200.418
 
 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: no related molecules available.