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CHEMSTAR-ZINC04091904

 MMsINC code: MMs01102191
Type: Ionized
Formula: C10H15N4O4+
SMILES:   O=[N+]([O-])c1cc([N+](=O)[O-])ccc1NCCC[NH2+]C
InChI:   InChI=1/C10H14N4O4/c1-11-5-2-6-12-9-4-3-8(13(15)16)7-10(9)14(17)18/h3-4,7,11-12H,2,5-6H2,1H3/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.3328 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 255.254 g/mol  logS: -2.70612  SlogP: 0.4982  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0156768  Sterimol/B1: 2.38776  Sterimol/B2: 2.38806  Sterimol/B3: 3.67683
  Sterimol/B4: 5.62254  Sterimol/L: 16.6308 
 
 Surface and Volume Properties
  Accessible surface: 483.639  Positive charged surface: 288.842  Negative charged surface: 194.797  Volume: 226
  Hydrophobic surface: 256.334  Hydrophilic surface: 227.305
 
 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:


MMs01102190
CHEMSTAR-ZINC04091904