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NCID-ZINC01704250

 MMsINC code: MMs02333084
Type: Neutral
Formula: C7H8N2O2
SMILES:   ON\C(=N\O)\c1ccccc1
InChI:   InChI=1/C7H8N2O2/c10-8-7(9-11)6-4-2-1-3-5-6/h1-5,10-11H,(H,8,9)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.2418 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 152.153 g/mol  logS: -1.25561  SlogP: 0.8012  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.16843e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.09872  Sterimol/B3: 3.60763
  Sterimol/B4: 3.75691  Sterimol/L: 10.7523 
 
 Surface and Volume Properties
  Accessible surface: 332.208  Positive charged surface: 190.135  Negative charged surface: 142.073  Volume: 140.375
  Hydrophobic surface: 186.924  Hydrophilic surface: 145.284
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.