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PUBCHEM-ZINC05114884

 MMsINC code: MMs03203133
Type: Neutral
Formula: C8H12N2O
SMILES:   O(CC)c1cc(N)ccc1N
InChI:   InChI=1/C8H12N2O/c1-2-11-8-5-6(9)3-4-7(8)10/h3-5H,2,9-10H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.5713 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 152.197 g/mol  logS: -1.20423  SlogP: 1.2497  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0230354  Sterimol/B1: 2.3755  Sterimol/B2: 2.37675  Sterimol/B3: 4.0449
  Sterimol/B4: 5.22587  Sterimol/L: 11.0078 
 
 Surface and Volume Properties
  Accessible surface: 359.305  Positive charged surface: 263.455  Negative charged surface: 95.8507  Volume: 157.875
  Hydrophobic surface: 215.129  Hydrophilic surface: 144.176
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  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.