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ALFAAESAR-ZINC00016359

 MMsINC code: MMs00019219
Type: Neutral
Formula: C6H6N2O2
SMILES:   O=C1NC(=O)NC=C1C=C
InChI:   InChI=1/C6H6N2O2/c1-2-4-3-7-6(10)8-5(4)9/h2-3H,1H2,(H2,7,8,9,10)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=9.14727 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 138.126 g/mol  logS: -1.23232  SlogP: -0.1043  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.000596449  Sterimol/B1: 2.097  Sterimol/B2: 2.18095  Sterimol/B3: 3.41755
  Sterimol/B4: 4.15157  Sterimol/L: 10.4746 
 
 Surface and Volume Properties
  Accessible surface: 300.688  Positive charged surface: 157.779  Negative charged surface: 142.909  Volume: 121.25
  Hydrophobic surface: 111.488  Hydrophilic surface: 189.2
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.