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NANOSIN-ZINC00245733

 MMsINC code: MMs02191394
Type: Neutral
Formula: C10H13N2+
SMILES:   [nH+]1c2c(n(C)c1CC)cccc2
InChI:   InChI=1/C10H12N2/c1-3-10-11-8-6-4-5-7-9(8)12(10)2/h4-7H,3H2,1-2H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=17.1311 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 161.228 g/mol  logS: -1.86826  SlogP: 1.91397  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0603424  Sterimol/B1: 2.14604  Sterimol/B2: 3.41089  Sterimol/B3: 3.56876
  Sterimol/B4: 4.93486  Sterimol/L: 11.7711 
 
 Surface and Volume Properties
  Accessible surface: 372.255  Positive charged surface: 265.945  Negative charged surface: 106.311  Volume: 175.125
  Hydrophobic surface: 286.505  Hydrophilic surface: 85.75
 
 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


MMs02191395
NANOSIN-ZINC00245733