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APOLLO-ZINC02046962

 MMsINC code: MMs00050186
Type: Neutral
Formula: C3H3IN2
SMILES:   Ic1cn[nH]c1
InChI:   InChI=1/C3H3IN2/c4-3-1-5-6-2-3/h1-2H,(H,5,6)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=11.672 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 193.975 g/mol  logS: -0.81244  SlogP: 1.0143  Reactive groups: 0
 
 Topological Properties
  Globularity: 6.40274e-07  Sterimol/B1: 2.35745  Sterimol/B2: 2.35855  Sterimol/B3: 2.86251
  Sterimol/B4: 4.16177  Sterimol/L: 8.5769 
 
 Surface and Volume Properties
  Accessible surface: 263.489  Positive charged surface: 109.56  Negative charged surface: 153.929  Volume: 99.875
  Hydrophobic surface: 173.75  Hydrophilic surface: 89.739
 
 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.