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PUBCHEM-ZINC05140702

 MMsINC code: MMs03212413
Type: Neutral
Formula: C13H16N4O4
SMILES:   O=[N+]([O-])c1cc([N+](=O)[O-])ccc1NCCCN(CC#C)C
InChI:   InChI=1/C13H16N4O4/c1-3-8-15(2)9-4-7-14-12-6-5-11(16(18)19)10-13(12)17(20)21/h1,5-6,10,14H,4,7-9H2,2H3

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Potential Energy
Epot(MMFF94)=85.9889 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 292.295 g/mol  logS: -3.78011  SlogP: 1.87001  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0256505  Sterimol/B1: 2.42299  Sterimol/B2: 3.92596  Sterimol/B3: 4.28064
  Sterimol/B4: 4.94069  Sterimol/L: 18.664 
 
 Surface and Volume Properties
  Accessible surface: 542.179  Positive charged surface: 270.723  Negative charged surface: 271.456  Volume: 267.75
  Hydrophobic surface: 348.311  Hydrophilic surface: 193.868
 
 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


MMs03212414
PUBCHEM-ZINC05140702