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ASINEX-ZINC00198127

 MMsINC code: MMs00090658
Type: Neutral
Formula: C13H16N3+
SMILES:   [nH+]1c2c(cccc2)c(N)c2CCCN(c12)C
InChI:   InChI=1/C13H15N3/c1-16-8-4-6-10-12(14)9-5-2-3-7-11(9)15-13(10)16/h2-3,5,7H,4,6,8H2,1H3,(H2,14,15)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.2643 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 214.292 g/mol  logS: -2.29422  SlogP: 1.61847  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0325123  Sterimol/B1: 2.01574  Sterimol/B2: 2.90533  Sterimol/B3: 2.97434
  Sterimol/B4: 7.25505  Sterimol/L: 12.3624 
 
 Surface and Volume Properties
  Accessible surface: 423.193  Positive charged surface: 320.142  Negative charged surface: 97.9475  Volume: 221.125
  Hydrophobic surface: 352.881  Hydrophilic surface: 70.312
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 3
  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


MMs00090659
ASINEX-ZINC00198127