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PUBCHEM-ZINC05338035

 MMsINC code: MMs03244269
Type: Ionized
Formula: C10H15N4O4+
SMILES:   O=[N+]([O-])c1cc([N+](=O)[O-])ccc1NCCCC[NH3+]
InChI:   InChI=1/C10H14N4O4/c11-5-1-2-6-12-9-4-3-8(13(15)16)7-10(9)14(17)18/h3-4,7,12H,1-2,5-6,11H2/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.8089 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 255.254 g/mol  logS: -2.83231  SlogP: 0.937  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.015721  Sterimol/B1: 2.38101  Sterimol/B2: 2.39626  Sterimol/B3: 2.54898
  Sterimol/B4: 6.74471  Sterimol/L: 16.442 
 
 Surface and Volume Properties
  Accessible surface: 481.026  Positive charged surface: 280.746  Negative charged surface: 200.28  Volume: 226.25
  Hydrophobic surface: 236.307  Hydrophilic surface: 244.719
 
 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:


MMs03244268
PUBCHEM-ZINC05338035