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ASINEX-ZINC00069338

 MMsINC code: MMs00068732
Type: Neutral
Formula: C16H20N5+
SMILES:   [NH2+]=C(Nc1nc(cc(n1)C)C)N1CCc2c(C1)cccc2
InChI:   InChI=1/C16H19N5/c1-11-9-12(2)19-16(18-11)20-15(17)21-8-7-13-5-3-4-6-14(13)10-21/h3-6,9H,7-8,10H2,1-2H3,(H2,17,18,19,20)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-51.8528 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 282.371 g/mol  logS: -3.58172  SlogP: 0.94511  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0449535  Sterimol/B1: 2.20367  Sterimol/B2: 2.82251  Sterimol/B3: 4.12231
  Sterimol/B4: 7.34299  Sterimol/L: 15.8629 
 
 Surface and Volume Properties
  Accessible surface: 550.147  Positive charged surface: 380.569  Negative charged surface: 169.578  Volume: 286.25
  Hydrophobic surface: 464.766  Hydrophilic surface: 85.381
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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


MMs00068733
ASINEX-ZINC00069338