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NANOSIN-ZINC01517832

 MMsINC code: MMs02198946
Type: Neutral
Formula: C17H12INO2
SMILES:   Ic1cc(ccc1)C=1OC(=O)/C(/N=1)=C/c1ccccc1C
InChI:   InChI=1/C17H12INO2/c1-11-5-2-3-6-12(11)10-15-17(20)21-16(19-15)13-7-4-8-14(18)9-13/h2-10H,1H3/b15-10-

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Potential Energy
Epot(MMFF94)=85.4555 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.192 g/mol  logS: -6.52245  SlogP: 3.94412  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00772172  Sterimol/B1: 2.53879  Sterimol/B2: 2.73216  Sterimol/B3: 4.60799
  Sterimol/B4: 7.25207  Sterimol/L: 14.9079 
 
 Surface and Volume Properties
  Accessible surface: 536.421  Positive charged surface: 229.055  Negative charged surface: 307.366  Volume: 289.5
  Hydrophobic surface: 457.235  Hydrophilic surface: 79.186
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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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Ions/Tautomers related molecules: no related molecules available.