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PUBCHEM-ZINC05921201

 MMsINC code: MMs03443987
Type: Neutral
Formula: C9H10N3+
SMILES:   [n+]1(nn(c2c1cccc2)C=C)C
InChI:   InChI=1/C9H10N3/c1-3-12-9-7-5-4-6-8(9)11(2)10-12/h3-7H,1H2,2H3/q+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.1333 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 160.2 g/mol  logS: -1.18327  SlogP: 1.3205  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0142547  Sterimol/B1: 2.09822  Sterimol/B2: 2.1561  Sterimol/B3: 2.51307
  Sterimol/B4: 7.58818  Sterimol/L: 11.3183 
 
 Surface and Volume Properties
  Accessible surface: 361.771  Positive charged surface: 253.06  Negative charged surface: 108.711  Volume: 163.125
  Hydrophobic surface: 263.921  Hydrophilic surface: 97.85
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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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Ions/Tautomers related molecules: no related molecules available.