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PUBCHEM-ZINC06523359

 MMsINC code: MMs03781488
Type: Neutral
Formula: C8H8N2O2
SMILES:   O=C1NC(=O)N(C=C1C)CC#C
InChI:   InChI=1/C8H8N2O2/c1-3-4-10-5-6(2)7(11)9-8(10)12/h1,5H,4H2,2H3,(H,9,11,12)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-11.5552 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 164.164 g/mol  logS: -1.24266  SlogP: 0.075208  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.141782  Sterimol/B1: 2.4709  Sterimol/B2: 3.15635  Sterimol/B3: 3.45696
  Sterimol/B4: 5.45364  Sterimol/L: 10.3744 
 
 Surface and Volume Properties
  Accessible surface: 353.168  Positive charged surface: 183.994  Negative charged surface: 169.174  Volume: 153.625
  Hydrophobic surface: 216.781  Hydrophilic surface: 136.387
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.