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KEYORGANICS-ZINC00873633

 MMsINC code: MMs02093709
Type: Neutral
Formula: C10H10N2O2
SMILES:   OC(=O)Cc1nc2n(c1)C=CC(=C2)C
InChI:   InChI=1/C10H10N2O2/c1-7-2-3-12-6-8(5-10(13)14)11-9(12)4-7/h2-4,6H,5H2,1H3,(H,13,14)

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Potential Energy
Epot(MMFF94)=33.9235 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 190.202 g/mol  logS: -1.12991  SlogP: 1.39777  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0355876  Sterimol/B1: 2.5076  Sterimol/B2: 2.82243  Sterimol/B3: 3.08916
  Sterimol/B4: 5.29004  Sterimol/L: 13.2427 
 
 Surface and Volume Properties
  Accessible surface: 395.54  Positive charged surface: 237.228  Negative charged surface: 158.312  Volume: 179.125
  Hydrophobic surface: 264.797  Hydrophilic surface: 130.743
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs02093710
KEYORGANICS-ZINC00873633