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ENAMINE-ZINC03354005

 MMsINC code: MMs01391417
Type: Neutral
Formula: C11H8IN3O
SMILES:   Ic1cc(NC(=O)c2nccnc2)ccc1
InChI:   InChI=1/C11H8IN3O/c12-8-2-1-3-9(6-8)15-11(16)10-7-13-4-5-14-10/h1-7H,(H,15,16)

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Potential Energy
Epot(MMFF94)=76.9143 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 325.109 g/mol  logS: -1.98303  SlogP: 2.3335  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0147069  Sterimol/B1: 2.21841  Sterimol/B2: 2.61546  Sterimol/B3: 3.29637
  Sterimol/B4: 6.54324  Sterimol/L: 14.1842 
 
 Surface and Volume Properties
  Accessible surface: 446.58  Positive charged surface: 242.996  Negative charged surface: 203.584  Volume: 221.25
  Hydrophobic surface: 371.566  Hydrophilic surface: 75.014
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.