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CHEMBRIDGE-ZINC03877833

 MMsINC code: MMs00755718
Type: Ionized
Formula: C8H12N3O2+
SMILES:   O=[N+]([O-])c1ccc(NCC[NH3+])cc1
InChI:   InChI=1/C8H11N3O2/c9-5-6-10-7-1-3-8(4-2-7)11(12)13/h1-4,10H,5-6,9H2/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.2223 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 182.203 g/mol  logS: -1.63854  SlogP: 0.2486  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0176636  Sterimol/B1: 2.37462  Sterimol/B2: 2.37651  Sterimol/B3: 2.52864
  Sterimol/B4: 5.18149  Sterimol/L: 13.9026 
 
 Surface and Volume Properties
  Accessible surface: 395.53  Positive charged surface: 249.783  Negative charged surface: 145.747  Volume: 173.875
  Hydrophobic surface: 209.941  Hydrophilic surface: 185.589
 
 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:


MMs00755717
CHEMBRIDGE-ZINC03877833