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SPECS-ZINC00984869

 MMsINC code: MMs03934868
Type: Neutral
Formula: C11H11N3O2
SMILES:   OC=1N/C(/NC(=O)C=1)=N/c1ccc(cc1)C
InChI:   InChI=1/C11H11N3O2/c1-7-2-4-8(5-3-7)12-11-13-9(15)6-10(16)14-11/h2-6H,1H3,(H3,12,13,14,15,16)

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Potential Energy
Epot(MMFF94)=10.4877 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 217.228 g/mol  logS: -2.76889  SlogP: 1.10132  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0318964  Sterimol/B1: 2.66679  Sterimol/B2: 2.91448  Sterimol/B3: 3.55256
  Sterimol/B4: 4.9319  Sterimol/L: 13.7055 
 
 Surface and Volume Properties
  Accessible surface: 422.498  Positive charged surface: 241.263  Negative charged surface: 181.235  Volume: 198.5
  Hydrophobic surface: 262.874  Hydrophilic surface: 159.624
 
 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.