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AURORAFEINCHEMIE-ZINC03888832

 MMsINC code: MMs00457723
Type: Ionized
Formula: C8H12N3O2+
SMILES:   O=[N+]([O-])c1ccccc1NCC[NH3+]
InChI:   InChI=1/C8H11N3O2/c9-5-6-10-7-3-1-2-4-8(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)=63.8333 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: 0.0224294  Sterimol/B1: 2.37559  Sterimol/B2: 2.37617  Sterimol/B3: 2.55856
  Sterimol/B4: 6.72389  Sterimol/L: 12.3091 
 
 Surface and Volume Properties
  Accessible surface: 386.765  Positive charged surface: 247.398  Negative charged surface: 139.366  Volume: 174.125
  Hydrophobic surface: 224.25  Hydrophilic surface: 162.515
 
 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:


MMs00457722
AURORAFEINCHEMIE-ZINC03888832