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ASINEX-ZINC00270474

 MMsINC code: MMs00104402
Type: Neutral
Formula: C12H17N7
SMILES:   n1c(nc(nc1NC(C)C)NCC)N(CC#C)C#N
InChI:   InChI=1/C12H17N7/c1-5-7-19(8-13)12-17-10(14-6-2)16-11(18-12)15-9(3)4/h1,9H,6-7H2,2-4H3,(H2,14,15,16,17,18)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-79.9293 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 259.317 g/mol  logS: -4.10936  SlogP: 1.04439  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0911173  Sterimol/B1: 2.01257  Sterimol/B2: 3.18067  Sterimol/B3: 4.03202
  Sterimol/B4: 10.6643  Sterimol/L: 13.4526 
 
 Surface and Volume Properties
  Accessible surface: 543.053  Positive charged surface: 355.888  Negative charged surface: 187.166  Volume: 264
  Hydrophobic surface: 303.705  Hydrophilic surface: 239.348
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.