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ACROSORGANICS-ZINC03650628

 MMsINC code: MMs00015064
Type: Neutral
Formula: C7H9N2+
SMILES:   [NH2+]=C(N)c1ccccc1
InChI:   InChI=1/C7H8N2/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H3,8,9)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=12.0554 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 121.163 g/mol  logS: -1.81337  SlogP: -0.849  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.079741  Sterimol/B1: 2.50455  Sterimol/B2: 2.50561  Sterimol/B3: 3.56116
  Sterimol/B4: 3.56148  Sterimol/L: 9.81204 
 
 Surface and Volume Properties
  Accessible surface: 307.11  Positive charged surface: 206.378  Negative charged surface: 100.732  Volume: 129.875
  Hydrophobic surface: 183.147  Hydrophilic surface: 123.963
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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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Ions/Tautomers related molecules


MMs00015065
ACROSORGANICS-ZINC03650628