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NCID-ZINC01688071

 MMsINC code: MMs02320678
Type: Neutral
Formula: C7H7IN2O2
SMILES:   Ic1cc(N)c(C)c([N+](=O)[O-])c1
InChI:   InChI=1/C7H7IN2O2/c1-4-6(9)2-5(8)3-7(4)10(11)12/h2-3H,9H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.5191 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 278.049 g/mol  logS: -3.04798  SlogP: 2.09002  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0363678  Sterimol/B1: 2.39458  Sterimol/B2: 2.50545  Sterimol/B3: 3.3558
  Sterimol/B4: 5.72809  Sterimol/L: 10.632 
 
 Surface and Volume Properties
  Accessible surface: 362.442  Positive charged surface: 131.352  Negative charged surface: 231.09  Volume: 170.375
  Hydrophobic surface: 236.937  Hydrophilic surface: 125.505
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 0  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.