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PUBCHEM-ZINC01439374

 MMsINC code: MMs02805807
Type: Ionized
Formula: C10H10N3+
SMILES:   [NH2+]=C(N)c1nccc2c1cccc2
InChI:   InChI=1/C10H9N3/c11-10(12)9-8-4-2-1-3-7(8)5-6-13-9/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)=39.5069 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 172.211 g/mol  logS: -2.58603  SlogP: -0.3008  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0506255  Sterimol/B1: 2.3614  Sterimol/B2: 2.87113  Sterimol/B3: 3.40859
  Sterimol/B4: 6.31886  Sterimol/L: 10.8874 
 
 Surface and Volume Properties
  Accessible surface: 363.422  Positive charged surface: 246.787  Negative charged surface: 107.185  Volume: 172.75
  Hydrophobic surface: 230.827  Hydrophilic surface: 132.595
 
 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:


MMs02805806
PUBCHEM-ZINC01439374