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PUBCHEM-ZINC05442308

 MMsINC code: MMs03270104
Type: Neutral
Formula: C9H17N5
SMILES:   n1c(ncnc1NC(C)C)NC(C)C
InChI:   InChI=1/C9H17N5/c1-6(2)12-8-10-5-11-9(14-8)13-7(3)4/h5-7H,1-4H3,(H2,10,11,12,13,14)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-48.2916 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 195.27 g/mol  logS: -2.55544  SlogP: 1.5122  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0725398  Sterimol/B1: 2.18906  Sterimol/B2: 3.63469  Sterimol/B3: 4.14265
  Sterimol/B4: 4.57766  Sterimol/L: 14.1829 
 
 Surface and Volume Properties
  Accessible surface: 442.684  Positive charged surface: 341.999  Negative charged surface: 100.685  Volume: 205.625
  Hydrophobic surface: 251.398  Hydrophilic surface: 191.286
 
 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.