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PUBCHEM-ZINC00389759

 MMsINC code: MMs02671441
Type: Neutral
Formula: C7H12N2O
SMILES:   O=C1NC2C(N1)CCCC2
InChI:   InChI=1/C7H12N2O/c10-7-8-5-3-1-2-4-6(5)9-7/h5-6H,1-4H2,(H2,8,9,10)/t5-,6-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=11.0834 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 140.186 g/mol  logS: -0.70909  SlogP: 0.6104  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.159381  Sterimol/B1: 2.68536  Sterimol/B2: 3.13023  Sterimol/B3: 3.24062
  Sterimol/B4: 4.69918  Sterimol/L: 9.86764 
 
 Surface and Volume Properties
  Accessible surface: 314.605  Positive charged surface: 240.258  Negative charged surface: 74.3466  Volume: 138
  Hydrophobic surface: 195.376  Hydrophilic surface: 119.229
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.