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ENAMINE-ZINC06881216

 MMsINC code: MMs01709424
Type: Neutral
Formula: C15H18N7S+
SMILES:   s1c2c(nc1C1[NH+](CCC1)Cc1nc(nc(n1)N)N)cccc2
InChI:   InChI=1/C15H17N7S/c16-14-19-12(20-15(17)21-14)8-22-7-3-5-10(22)13-18-9-4-1-2-6-11(9)23-13/h1-2,4,6,10H,3,5,7-8H2,(H4,16,17,19,20,21)/p+1/t10-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-36.0759 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 328.424 g/mol  logS: -3.61153  SlogP: 0.9276  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.100687  Sterimol/B1: 2.73812  Sterimol/B2: 3.24757  Sterimol/B3: 3.64088
  Sterimol/B4: 8.12177  Sterimol/L: 15.6001 
 
 Surface and Volume Properties
  Accessible surface: 557.459  Positive charged surface: 382.571  Negative charged surface: 174.889  Volume: 302.375
  Hydrophobic surface: 347.865  Hydrophilic surface: 209.594
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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


MMs01709425
ENAMINE-ZINC06881216