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IFLAB-ZINC04374983

 MMsINC code: MMs02049750
Type: Ionized
Formula: C13H22N7O+
SMILES:   OCCNc1nc(nc2n(ncc12)C)N1CC[NH+](CC1)C
InChI:   InChI=1/C13H21N7O/c1-18-4-6-20(7-5-18)13-16-11(14-3-8-21)10-9-15-19(2)12(10)17-13/h9,21H,3-8H2,1-2H3,(H,14,16,17)/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.3542 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 292.367 g/mol  logS: -1.68564  SlogP: -1.5386  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0453087  Sterimol/B1: 2.04951  Sterimol/B2: 3.00409  Sterimol/B3: 3.0445
  Sterimol/B4: 10.661  Sterimol/L: 13.9358 
 
 Surface and Volume Properties
  Accessible surface: 548.99  Positive charged surface: 490.891  Negative charged surface: 52.541  Volume: 285
  Hydrophobic surface: 389.997  Hydrophilic surface: 158.993
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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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Parent related molecule:


MMs02049749
IFLAB-ZINC04374983