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APOLLO-ZINC00162839

 MMsINC code: MMs00046867
Type: Neutral
Formula: C10H10ClN5
SMILES:   Clc1c(nc(nc1NN)-c1cccnc1)C
InChI:   InChI=1/C10H10ClN5/c1-6-8(11)10(16-12)15-9(14-6)7-3-2-4-13-5-7/h2-5H,12H2,1H3,(H,14,15,16)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.4041 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 235.678 g/mol  logS: -2.77501  SlogP: 1.78602  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0102907  Sterimol/B1: 2.09292  Sterimol/B2: 2.22867  Sterimol/B3: 2.50495
  Sterimol/B4: 8.19242  Sterimol/L: 13.2287 
 
 Surface and Volume Properties
  Accessible surface: 430.731  Positive charged surface: 270.698  Negative charged surface: 154.723  Volume: 208
  Hydrophobic surface: 301.565  Hydrophilic surface: 129.166
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.