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PUBCHEM-ZINC06494604

 MMsINC code: MMs03767387
Type: Neutral
Formula: C7H12N2O2
SMILES:   ON1C(C=C(NO)C=C1C)C
InChI:   InChI=1/C7H12N2O2/c1-5-3-7(8-10)4-6(2)9(5)11/h3-5,8,10-11H,1-2H3/t5-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.1698 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 156.185 g/mol  logS: -0.28177  SlogP: 0.8462  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.173253  Sterimol/B1: 2.23662  Sterimol/B2: 2.25336  Sterimol/B3: 4.35866
  Sterimol/B4: 6.05219  Sterimol/L: 10.3218 
 
 Surface and Volume Properties
  Accessible surface: 345.416  Positive charged surface: 227.917  Negative charged surface: 117.499  Volume: 152.875
  Hydrophobic surface: 187.908  Hydrophilic surface: 157.508
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.