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IBS-ZINC03898484

 MMsINC code: MMs01872252
Type: Neutral
Formula: C13H18N4O4
SMILES:   O=[N+]([O-])c1cc([N+](=O)[O-])ccc1N\N=C(/CCCCC)\C
InChI:   InChI=1/C13H18N4O4/c1-3-4-5-6-10(2)14-15-12-8-7-11(16(18)19)9-13(12)17(20)21/h7-9,15H,3-6H2,1-2H3/b14-10+

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Potential Energy
Epot(MMFF94)=85.5523 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 294.311 g/mol  logS: -4.88042  SlogP: 3.8711  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0303011  Sterimol/B1: 2.76797  Sterimol/B2: 3.78093  Sterimol/B3: 3.89906
  Sterimol/B4: 5.96727  Sterimol/L: 17.9837 
 
 Surface and Volume Properties
  Accessible surface: 549.682  Positive charged surface: 294.424  Negative charged surface: 255.258  Volume: 270.625
  Hydrophobic surface: 359.258  Hydrophilic surface: 190.424
 
 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.