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CHEMBLOCK-ZINC04180619

 MMsINC code: MMs00545298
Type: Ionized
Formula: C10H15N4O4+
SMILES:   O=[N+]([O-])c1cc([N+](=O)[O-])ccc1NCC[NH2+]CC
InChI:   InChI=1/C10H14N4O4/c1-2-11-5-6-12-9-4-3-8(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)=80.8032 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 255.254 g/mol  logS: -2.83156  SlogP: 0.4982  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0160575  Sterimol/B1: 2.37618  Sterimol/B2: 2.45796  Sterimol/B3: 3.58731
  Sterimol/B4: 5.7108  Sterimol/L: 16.6523 
 
 Surface and Volume Properties
  Accessible surface: 485.282  Positive charged surface: 266.458  Negative charged surface: 218.824  Volume: 226.875
  Hydrophobic surface: 261.887  Hydrophilic surface: 223.395
 
 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:


MMs00545297
CHEMBLOCK-ZINC04180619