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PUBCHEM-ZINC02012562

 MMsINC code: MMs02850150
Type: Neutral
Formula: C10H19N5
SMILES:   n1c(nc(nc1NC(C)C)NCCC)C
InChI:   InChI=1/C10H19N5/c1-5-6-11-9-13-8(4)14-10(15-9)12-7(2)3/h7H,5-6H2,1-4H3,(H2,11,12,13,14,15)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-51.942 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 209.297 g/mol  logS: -2.42229  SlogP: 1.82222  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0431839  Sterimol/B1: 3.27278  Sterimol/B2: 3.32576  Sterimol/B3: 3.35368
  Sterimol/B4: 5.46163  Sterimol/L: 15.546 
 
 Surface and Volume Properties
  Accessible surface: 482.717  Positive charged surface: 370.779  Negative charged surface: 111.938  Volume: 221.875
  Hydrophobic surface: 327.428  Hydrophilic surface: 155.289
 
 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.