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PUBCHEM-ZINC01842959

 MMsINC code: MMs02822356
Type: Neutral
Formula: C9H10N2O3
SMILES:   O1c2cc(ccc2OC1)C(O)C(N)=N
InChI:   InChI=1/C9H10N2O3/c10-9(11)8(12)5-1-2-6-7(3-5)14-4-13-6/h1-3,8,12H,4H2,(H3,10,11)/t8-/m1/s1

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Potential Energy
Epot(MMFF94)=56.9821 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 194.19 g/mol  logS: -1.59032  SlogP: 0.48017  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.109712  Sterimol/B1: 2.89861  Sterimol/B2: 3.12917  Sterimol/B3: 3.78947
  Sterimol/B4: 4.84087  Sterimol/L: 11.6261 
 
 Surface and Volume Properties
  Accessible surface: 372.88  Positive charged surface: 238.091  Negative charged surface: 134.789  Volume: 172.625
  Hydrophobic surface: 165.412  Hydrophilic surface: 207.468
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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.