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ASINEX-ZINC04944084

 MMsINC code: MMs00408670
Type: Neutral
Formula: C10H14N3+
SMILES:   [nH+]1c2cc(N)ccc2n(C)c1CC
InChI:   InChI=1/C10H13N3/c1-3-10-12-8-6-7(11)4-5-9(8)13(10)2/h4-6H,3,11H2,1-2H3/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=21.7324 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 176.243 g/mol  logS: -1.58914  SlogP: 1.49617  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0455896  Sterimol/B1: 2.15134  Sterimol/B2: 2.90034  Sterimol/B3: 3.42573
  Sterimol/B4: 5.27205  Sterimol/L: 12.6717 
 
 Surface and Volume Properties
  Accessible surface: 394.92  Positive charged surface: 295.592  Negative charged surface: 99.328  Volume: 186.625
  Hydrophobic surface: 246.842  Hydrophilic surface: 148.078
 
 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


MMs00408671
ASINEX-ZINC04944084