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ENAMINE-ZINC00505825

 MMsINC code: MMs01231953
Type: Neutral
Formula: C8H9IN2O
SMILES:   Ic1ccc(nc1C)NC(=O)C
InChI:   InChI=1/C8H9IN2O/c1-5-7(9)3-4-8(10-5)11-6(2)12/h3-4H,1-2H3,(H,10,11,12)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=34.0384 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 276.077 g/mol  logS: -1.95236  SlogP: 1.95302  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0216375  Sterimol/B1: 2.22874  Sterimol/B2: 2.51238  Sterimol/B3: 2.59741
  Sterimol/B4: 6.15886  Sterimol/L: 12.7156 
 
 Surface and Volume Properties
  Accessible surface: 393.089  Positive charged surface: 195.356  Negative charged surface: 197.733  Volume: 181.5
  Hydrophobic surface: 325.78  Hydrophilic surface: 67.309
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.