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PUBCHEM-ZINC05607033

 MMsINC code: MMs03323236
Type: Neutral
Formula: C8H13N3O
SMILES:   O=C(n1ccnc1)N(CC)CC
InChI:   InChI=1/C8H13N3O/c1-3-10(4-2)8(12)11-6-5-9-7-11/h5-7H,3-4H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.6908 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 167.212 g/mol  logS: -0.66007  SlogP: 1.193  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.112846  Sterimol/B1: 2.39654  Sterimol/B2: 3.50371  Sterimol/B3: 3.56096
  Sterimol/B4: 5.40146  Sterimol/L: 11.193 
 
 Surface and Volume Properties
  Accessible surface: 359.578  Positive charged surface: 267.49  Negative charged surface: 92.0877  Volume: 170.625
  Hydrophobic surface: 258.889  Hydrophilic surface: 100.689
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.