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ACDBLOCKS-ZINC00031164

 MMsINC code: MMs00000005
Type: Neutral
Formula: C10H15N2+
SMILES:   [NH2+]1CCCCC1c1cccnc1
InChI:   InChI=1/C10H14N2/c1-2-7-12-10(5-1)9-4-3-6-11-8-9/h3-4,6,8,10,12H,1-2,5,7H2/p+1/t10-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=19.6084 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 163.244 g/mol  logS: -0.597  SlogP: 0.9655  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.134191  Sterimol/B1: 2.76682  Sterimol/B2: 2.76761  Sterimol/B3: 3.39876
  Sterimol/B4: 3.94708  Sterimol/L: 12.0854 
 
 Surface and Volume Properties
  Accessible surface: 373.869  Positive charged surface: 303.515  Negative charged surface: 70.3537  Volume: 177.875
  Hydrophobic surface: 318.613  Hydrophilic surface: 55.256
 
 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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Ions/Tautomers related molecules


MMs00000006
ACDBLOCKS-ZINC00031164