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APOLLO-ZINC01538318

 MMsINC code: MMs00049439
Type: Tautomer
Formula: C8H10IN3
SMILES:   Ic1cc(ccc1)CNC(N)=N
InChI:   InChI=1/C8H10IN3/c9-7-3-1-2-6(4-7)5-12-8(10)11/h1-4H,5H2,(H4,10,11,12)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-19.1953 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 275.093 g/mol  logS: -2.6705  SlogP: 1.54067  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.122066  Sterimol/B1: 2.43101  Sterimol/B2: 2.98371  Sterimol/B3: 3.62419
  Sterimol/B4: 6.53565  Sterimol/L: 12.0473 
 
 Surface and Volume Properties
  Accessible surface: 405.066  Positive charged surface: 201.863  Negative charged surface: 203.202  Volume: 186.875
  Hydrophobic surface: 259.315  Hydrophilic surface: 145.751
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 1  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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Parent related molecule:


MMs00049438
APOLLO-ZINC01538318