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CHEMBRIDGE-ZINC01233235

 MMsINC code: MMs00693003
Type: Neutral
Formula: C15H10IN3O2
SMILES:   Ic1ccc(cc1)-c1n[nH]c(c1)-c1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C15H10IN3O2/c16-12-5-1-10(2-6-12)14-9-15(18-17-14)11-3-7-13(8-4-11)19(20)21/h1-9H,(H,17,18)

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Potential Energy
Epot(MMFF94)=76.057 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.168 g/mol  logS: -6.39303  SlogP: 4.2565  Reactive groups: 0
 
 Topological Properties
  Globularity: 4.47678e-07  Sterimol/B1: 2.35185  Sterimol/B2: 2.36415  Sterimol/B3: 2.844
  Sterimol/B4: 5.44612  Sterimol/L: 18.7706 
 
 Surface and Volume Properties
  Accessible surface: 531.422  Positive charged surface: 184.257  Negative charged surface: 347.164  Volume: 275.5
  Hydrophobic surface: 389.053  Hydrophilic surface: 142.369
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.