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ENAMINE-ZINC04864039

 MMsINC code: MMs01558654
Type: Neutral
Formula: C15H20N9+
SMILES:   [nH+]1c2c([nH]c1N\N=C\c1nc(nc(n1)NCC)NCC)cccc2
InChI:   InChI=1/C15H19N9/c1-3-16-13-21-12(22-14(23-13)17-4-2)9-18-24-15-19-10-7-5-6-8-11(10)20-15/h5-9H,3-4H2,1-2H3,(H2,19,20,24)(H2,16,17,21,22,23)/p+1/b18-9+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-52.5035 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 326.388 g/mol  logS: -4.35192  SlogP: 1.4766  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00669641  Sterimol/B1: 2.3726  Sterimol/B2: 2.37302  Sterimol/B3: 2.55798
  Sterimol/B4: 9.58857  Sterimol/L: 18.945 
 
 Surface and Volume Properties
  Accessible surface: 636.674  Positive charged surface: 480.805  Negative charged surface: 155.869  Volume: 316.125
  Hydrophobic surface: 369.119  Hydrophilic surface: 267.555
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs01558655
ENAMINE-ZINC04864039