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ASINEX-ZINC00118372

 MMsINC code: MMs00077791
Type: Neutral
Formula: C12H22N6
SMILES:   n1c(nc(nc1NC(C)C)NCC)N1CCCC1
InChI:   InChI=1/C12H22N6/c1-4-13-10-15-11(14-9(2)3)17-12(16-10)18-7-5-6-8-18/h9H,4-8H2,1-3H3,(H2,13,14,15,16,17)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-14.3706 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 250.35 g/mol  logS: -3.30976  SlogP: 1.7239  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0742077  Sterimol/B1: 1.969  Sterimol/B2: 3.18357  Sterimol/B3: 3.44051
  Sterimol/B4: 9.57655  Sterimol/L: 13.7058 
 
 Surface and Volume Properties
  Accessible surface: 525.895  Positive charged surface: 422.319  Negative charged surface: 103.576  Volume: 258.75
  Hydrophobic surface: 356.557  Hydrophilic surface: 169.338
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  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: no related molecules available.