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PUBCHEM-ZINC05138539

 MMsINC code: MMs03210543
Type: Neutral
Formula: C7H8N2O2
SMILES:   O=C(N(O)C)c1ncccc1
InChI:   InChI=1/C7H8N2O2/c1-9(11)7(10)6-4-2-3-5-8-6/h2-5,11H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.947 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 152.153 g/mol  logS: -0.22918  SlogP: 0.5428  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0125041  Sterimol/B1: 2.0968  Sterimol/B2: 2.51298  Sterimol/B3: 3.58694
  Sterimol/B4: 4.16597  Sterimol/L: 10.997 
 
 Surface and Volume Properties
  Accessible surface: 333.012  Positive charged surface: 237.08  Negative charged surface: 95.9315  Volume: 144
  Hydrophobic surface: 243.522  Hydrophilic surface: 89.49
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.