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PUBCHEM-ZINC04202843

 MMsINC code: MMs03099110
Type: Ionized
Formula: C9H13N2+
SMILES:   [NH3+]C1Cc2cc(N)ccc2C1
InChI:   InChI=1/C9H12N2/c10-8-2-1-6-3-9(11)5-7(6)4-8/h1-2,4,9H,3,5,10-11H2/p+1/t9-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.2794 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 149.217 g/mol  logS: -0.99163  SlogP: -0.02216  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0446561  Sterimol/B1: 2.49623  Sterimol/B2: 3.02693  Sterimol/B3: 3.12006
  Sterimol/B4: 4.80349  Sterimol/L: 11.3531 
 
 Surface and Volume Properties
  Accessible surface: 352.968  Positive charged surface: 272.186  Negative charged surface: 80.782  Volume: 159.625
  Hydrophobic surface: 220.265  Hydrophilic surface: 132.703
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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:


MMs03099109
PUBCHEM-ZINC04202843