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PUBCHEM-ZINC02012504

 MMsINC code: MMs02850136
Type: Neutral
Formula: C10H19N5
SMILES:   n1c(nc(nc1NC(C)C)NCC)CC
InChI:   InChI=1/C10H19N5/c1-5-8-13-9(11-6-2)15-10(14-8)12-7(3)4/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)=-53.7941 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 209.297 g/mol  logS: -2.42229  SlogP: 1.68607  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.110507  Sterimol/B1: 2.57331  Sterimol/B2: 3.34191  Sterimol/B3: 4.05302
  Sterimol/B4: 7.96995  Sterimol/L: 12.6707 
 
 Surface and Volume Properties
  Accessible surface: 472.937  Positive charged surface: 360.41  Negative charged surface: 112.528  Volume: 223
  Hydrophobic surface: 298.174  Hydrophilic surface: 174.763
 
 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.