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IBS-ZINC00518184

 MMsINC code: MMs01743974
Type: Neutral
Formula: C10H10N2O3
SMILES:   O1C(ON=C1/C(=N\O)/c1ccccc1)C
InChI:   InChI=1/C10H10N2O3/c1-7-14-10(12-15-7)9(11-13)8-5-3-2-4-6-8/h2-7,13H,1H3/b11-9+/t7-/m1/s1

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Potential Energy
Epot(MMFF94)=80.4573 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 206.201 g/mol  logS: -2.49751  SlogP: 1.5712  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0979582  Sterimol/B1: 2.12521  Sterimol/B2: 3.83558  Sterimol/B3: 3.99967
  Sterimol/B4: 5.3097  Sterimol/L: 12.1132 
 
 Surface and Volume Properties
  Accessible surface: 407.454  Positive charged surface: 233.065  Negative charged surface: 174.388  Volume: 188.125
  Hydrophobic surface: 254.807  Hydrophilic surface: 152.647
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.