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ACDBLOCKS-ZINC02383106

 MMsINC code: MMs00000477
Type: Neutral
Formula: C9H13N2+
SMILES:   [NH2+]1CCCC1c1ncccc1
InChI:   InChI=1/C9H12N2/c1-2-6-10-8(4-1)9-5-3-7-11-9/h1-2,4,6,9,11H,3,5,7H2/p+1/t9-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=21.1463 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 149.217 g/mol  logS: -0.54815  SlogP: 0.5754  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0947379  Sterimol/B1: 2.78818  Sterimol/B2: 2.99814  Sterimol/B3: 3.04637
  Sterimol/B4: 4.79423  Sterimol/L: 10.865 
 
 Surface and Volume Properties
  Accessible surface: 355.785  Positive charged surface: 282.849  Negative charged surface: 72.9361  Volume: 160.5
  Hydrophobic surface: 309.038  Hydrophilic surface: 46.747
 
 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


MMs00000478
ACDBLOCKS-ZINC02383106