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ENAMINE-ZINC06581086

 MMsINC code: MMs01676841
Type: Neutral
Formula: C15H21N6+
SMILES:   [NH+]1(CCCC1)CC=1N=C(NC(N=1)=N)Nc1ccccc1C
InChI:   InChI=1/C15H20N6/c1-11-6-2-3-7-12(11)17-15-19-13(18-14(16)20-15)10-21-8-4-5-9-21/h2-3,6-7H,4-5,8-10H2,1H3,(H3,16,17,18,19,20)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-7.78854 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 285.375 g/mol  logS: -3.38426  SlogP: 0.37809  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0610135  Sterimol/B1: 3.31872  Sterimol/B2: 3.58037  Sterimol/B3: 5.86849
  Sterimol/B4: 6.029  Sterimol/L: 14.6978 
 
 Surface and Volume Properties
  Accessible surface: 546.577  Positive charged surface: 390.033  Negative charged surface: 156.543  Volume: 289.375
  Hydrophobic surface: 391.709  Hydrophilic surface: 154.868
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  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


MMs01676842
ENAMINE-ZINC06581086