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PUBCHEM-ZINC01442832

 MMsINC code: MMs02806126
Type: Ionized
Formula: C10H10N3+
SMILES:   [NH2+]=C(N)c1cc2c(nc1)cccc2
InChI:   InChI=1/C10H9N3/c11-10(12)8-5-7-3-1-2-4-9(7)13-6-8/h1-6H,(H3,11,12)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=28.4192 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 172.211 g/mol  logS: -2.40191  SlogP: -0.3008  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0412132  Sterimol/B1: 2.47724  Sterimol/B2: 2.89659  Sterimol/B3: 2.90014
  Sterimol/B4: 4.81316  Sterimol/L: 12.0858 
 
 Surface and Volume Properties
  Accessible surface: 371.218  Positive charged surface: 245.984  Negative charged surface: 119.664  Volume: 171.5
  Hydrophobic surface: 224.616  Hydrophilic surface: 146.602
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 2
  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:


MMs02806125
PUBCHEM-ZINC01442832