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IBS-ZINC02230153

 MMsINC code: MMs01810072
Type: Neutral
Formula: C10H10ClN5
SMILES:   Clc1ncnc(NCc2cccnc2)c1N
InChI:   InChI=1/C10H10ClN5/c11-9-8(12)10(16-6-15-9)14-5-7-2-1-3-13-4-7/h1-4,6H,5,12H2,(H,14,15,16)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.6827 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 235.678 g/mol  logS: -1.67165  SlogP: 1.9857  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0809555  Sterimol/B1: 2.56497  Sterimol/B2: 3.84477  Sterimol/B3: 4.58643
  Sterimol/B4: 4.66806  Sterimol/L: 14.2639 
 
 Surface and Volume Properties
  Accessible surface: 436.585  Positive charged surface: 284.259  Negative charged surface: 152.326  Volume: 209.875
  Hydrophobic surface: 290.027  Hydrophilic surface: 146.558
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.