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NCID-ZINC01562601

 MMsINC code: MMs02224511
Type: Neutral
Formula: C9H21N3O
SMILES:   O\N=C(/N(CCCC)CCCC)\N
InChI:   InChI=1/C9H21N3O/c1-3-5-7-12(8-6-4-2)9(10)11-13/h13H,3-8H2,1-2H3,(H2,10,11)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-6.81168 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 187.287 g/mol  logS: -1.50795  SlogP: 1.5925  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0897358  Sterimol/B1: 2.32254  Sterimol/B2: 2.5071  Sterimol/B3: 3.56521
  Sterimol/B4: 7.12323  Sterimol/L: 13.5254 
 
 Surface and Volume Properties
  Accessible surface: 448.137  Positive charged surface: 346.959  Negative charged surface: 101.178  Volume: 207.5
  Hydrophobic surface: 277.122  Hydrophilic surface: 171.015
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.