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NCID-ZINC01869717

 MMsINC code: MMs02375777
Type: Neutral
Formula: C9H18N6
SMILES:   n1c(nc(nc1N(C)C)NCC)N(C)C
InChI:   InChI=1/C9H18N6/c1-6-10-7-11-8(14(2)3)13-9(12-7)15(4)5/h6H2,1-5H3,(H,10,11,12,13)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-53.8904 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 210.285 g/mol  logS: -2.23391  SlogP: 0.4354  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0361603  Sterimol/B1: 2.51112  Sterimol/B2: 2.51244  Sterimol/B3: 3.74102
  Sterimol/B4: 7  Sterimol/L: 13.0224 
 
 Surface and Volume Properties
  Accessible surface: 463.773  Positive charged surface: 432.386  Negative charged surface: 31.3869  Volume: 221
  Hydrophobic surface: 372.344  Hydrophilic surface: 91.429
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.