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PUBCHEM-ZINC00873635

 MMsINC code: MMs02740293
Type: Neutral
Formula: C10H10N2O2
SMILES:   OC(=O)Cc1nc2n(C=C(C=C2)C)c1
InChI:   InChI=1/C10H10N2O2/c1-7-2-3-9-11-8(4-10(13)14)6-12(9)5-7/h2-3,5-6H,4H2,1H3,(H,13,14)

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Potential Energy
Epot(MMFF94)=33.8972 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 190.202 g/mol  logS: -0.81646  SlogP: 1.39777  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0376  Sterimol/B1: 2.61886  Sterimol/B2: 3.22379  Sterimol/B3: 3.35105
  Sterimol/B4: 4.80096  Sterimol/L: 13.392 
 
 Surface and Volume Properties
  Accessible surface: 392.631  Positive charged surface: 234.53  Negative charged surface: 158.101  Volume: 178.875
  Hydrophobic surface: 265.084  Hydrophilic surface: 127.547
 
 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


MMs02740294
PUBCHEM-ZINC00873635