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PUBCHEM-ZINC02013043

 MMsINC code: MMs02850320
Type: Neutral
Formula: C8H15N5
SMILES:   n1c(nc(nc1NC)NC)C(C)C
InChI:   InChI=1/C8H15N5/c1-5(2)6-11-7(9-3)13-8(10-4)12-6/h5H,1-4H3,(H2,9,10,11,12,13)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-50.113 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 181.243 g/mol  logS: -1.64243  SlogP: 1.0784  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.105892  Sterimol/B1: 2.37492  Sterimol/B2: 4.47245  Sterimol/B3: 4.87361
  Sterimol/B4: 5.17207  Sterimol/L: 11.1486 
 
 Surface and Volume Properties
  Accessible surface: 414.845  Positive charged surface: 354.428  Negative charged surface: 60.417  Volume: 188.625
  Hydrophobic surface: 277.852  Hydrophilic surface: 136.993
 
 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.