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PUBCHEM-ZINC05140702

 MMsINC code: MMs03212414
Type: Ionized
Formula: C13H17N4O4+
SMILES:   O=[N+]([O-])c1cc([N+](=O)[O-])ccc1NCCC[NH+](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/p+1

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Potential Energy
Epot(MMFF94)=68.1737 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 293.303 g/mol  logS: -3.75572  SlogP: 0.452908  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0276846  Sterimol/B1: 2.48163  Sterimol/B2: 4.14271  Sterimol/B3: 4.29275
  Sterimol/B4: 5.14068  Sterimol/L: 18.7516 
 
 Surface and Volume Properties
  Accessible surface: 551.249  Positive charged surface: 287.144  Negative charged surface: 264.104  Volume: 274.375
  Hydrophobic surface: 333.906  Hydrophilic surface: 217.343
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs03212413
PUBCHEM-ZINC05140702