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NCID-ZINC01585660

 MMsINC code: MMs02241981
Type: Neutral
Formula: C4H3ClN4O
SMILES:   Clc1nc(N=NO)cnc1
InChI:   InChI=1/C4H3ClN4O/c5-3-1-6-2-4(7-3)8-9-10/h1-2H,(H,7,8,10)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.695 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 158.548 g/mol  logS: -0.0148  SlogP: 1.6029  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.84907e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.09914  Sterimol/B3: 2.49699
  Sterimol/B4: 6.19979  Sterimol/L: 10.5795 
 
 Surface and Volume Properties
  Accessible surface: 310.268  Positive charged surface: 147.72  Negative charged surface: 162.548  Volume: 120.125
  Hydrophobic surface: 199.955  Hydrophilic surface: 110.313
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.