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NCID-ZINC04743129

 MMsINC code: MMs02399403
Type: Neutral
Formula: C7H5IN3O2+
SMILES:   Ic1cc([N+]#N)c(C)c([N+](=O)[O-])c1
InChI:   InChI=1/C7H5IN3O2/c1-4-6(10-9)2-5(8)3-7(4)11(12)13/h2-3H,1H3/q+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.2687 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 290.04 g/mol  logS: -3.36772  SlogP: 2.9924  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0368532  Sterimol/B1: 2.3831  Sterimol/B2: 2.50396  Sterimol/B3: 4.89536
  Sterimol/B4: 5.59037  Sterimol/L: 10.58 
 
 Surface and Volume Properties
  Accessible surface: 373.099  Positive charged surface: 96.0538  Negative charged surface: 277.045  Volume: 172.125
  Hydrophobic surface: 240.805  Hydrophilic surface: 132.294
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  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.