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PUBCHEM-ZINC06079921

 MMsINC code: MMs03532519
Type: Ionized
Formula: C10H15N2+
SMILES:   [NH2+]1CCCC1Cc1cccnc1
InChI:   InChI=1/C10H14N2/c1-3-9(8-11-5-1)7-10-4-2-6-12-10/h1,3,5,8,10,12H,2,4,6-7H2/p+1/t10-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=33.0315 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 163.244 g/mol  logS: -0.4567  SlogP: 0.34987  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.145293  Sterimol/B1: 2.73912  Sterimol/B2: 2.78439  Sterimol/B3: 3.60182
  Sterimol/B4: 4.7382  Sterimol/L: 12.0245 
 
 Surface and Volume Properties
  Accessible surface: 376.823  Positive charged surface: 302.83  Negative charged surface: 73.9934  Volume: 178.625
  Hydrophobic surface: 321.843  Hydrophilic surface: 54.98
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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:


MMs03532518
PUBCHEM-ZINC06079921