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CHEMBRIDGE-ZINC00449279

 MMsINC code: MMs00618142
Type: Tautomer
Formula: C10H10INO2
SMILES:   Ic1cc(N/C(/O)=C/C(=O)C)ccc1
InChI:   InChI=1/C10H10INO2/c1-7(13)5-10(14)12-9-4-2-3-8(11)6-9/h2-6,12,14H,1H3/b10-5-

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Potential Energy
Epot(MMFF94)=45.7538 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 303.099 g/mol  logS: -2.74743  SlogP: 2.6915  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0297743  Sterimol/B1: 2.65505  Sterimol/B2: 2.99733  Sterimol/B3: 3.99669
  Sterimol/B4: 5.50175  Sterimol/L: 13.2879 
 
 Surface and Volume Properties
  Accessible surface: 438.288  Positive charged surface: 197.814  Negative charged surface: 240.474  Volume: 205.375
  Hydrophobic surface: 358.089  Hydrophilic surface: 80.199
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  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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Parent related molecule:


MMs00618140
CHEMBRIDGE-ZINC00449279