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NCID-ZINC01559447

 MMsINC code: MMs02222207
Type: Neutral
Formula: C8H19N3O
SMILES:   O=C(NC(C)C)CCCNNC
InChI:   InChI=1/C8H19N3O/c1-7(2)11-8(12)5-4-6-10-9-3/h7,9-10H,4-6H2,1-3H3,(H,11,12)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=16 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 173.26 g/mol  logS: 0.21612  SlogP: 0.0152  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0380087  Sterimol/B1: 2.30208  Sterimol/B2: 2.43165  Sterimol/B3: 3.46493
  Sterimol/B4: 4.41529  Sterimol/L: 15.6606 
 
 Surface and Volume Properties
  Accessible surface: 440.721  Positive charged surface: 360.028  Negative charged surface: 80.6924  Volume: 192.5
  Hydrophobic surface: 311.255  Hydrophilic surface: 129.466
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.