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ASINEX-ZINC00032328

 MMsINC code: MMs00060604
Type: Tautomer
Formula: C11H16N3+
SMILES:   [nH+]1c2NC3(Nc2ccc1)CCCCC3
InChI:   InChI=1/C11H15N3/c1-2-6-11(7-3-1)13-9-5-4-8-12-10(9)14-11/h4-5,8,13H,1-3,6-7H2,(H,12,14)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.8545 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 190.27 g/mol  logS: -1.68247  SlogP: 1.9985  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.149382  Sterimol/B1: 3.10617  Sterimol/B2: 3.64958  Sterimol/B3: 3.65073
  Sterimol/B4: 4.68831  Sterimol/L: 12.2692 
 
 Surface and Volume Properties
  Accessible surface: 396.827  Positive charged surface: 322.651  Negative charged surface: 74.1756  Volume: 197.5
  Hydrophobic surface: 308.497  Hydrophilic surface: 88.33
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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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Parent related molecule:


MMs00060603
ASINEX-ZINC00032328