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NCID-ZINC01690010

 MMsINC code: MMs02322403
Type: Neutral
Formula: C7H11N2+
SMILES:   [NH3+]Cc1nc(ccc1)C
InChI:   InChI=1/C7H10N2/c1-6-3-2-4-7(5-8)9-6/h2-4H,5,8H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=15.3801 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 123.179 g/mol  logS: -0.23358  SlogP: 0.39832  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0526762  Sterimol/B1: 2.38213  Sterimol/B2: 2.47531  Sterimol/B3: 2.58543
  Sterimol/B4: 6.09782  Sterimol/L: 9.2188 
 
 Surface and Volume Properties
  Accessible surface: 325.534  Positive charged surface: 246.582  Negative charged surface: 78.9526  Volume: 136.875
  Hydrophobic surface: 247.386  Hydrophilic surface: 78.148
 
 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


MMs02322404
NCID-ZINC01690010