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NCID-ZINC01672934

 MMsINC code: MMs02308967
Type: Neutral
Formula: C12H10ClN5
SMILES:   Clc1ccc(Nc2ncnc3n(cnc23)C)cc1
InChI:   InChI=1/C12H10ClN5/c1-18-7-16-10-11(14-6-15-12(10)18)17-9-4-2-8(13)3-5-9/h2-7H,1H3,(H,14,15,17)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.5373 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 259.7 g/mol  logS: -4.03182  SlogP: 3.1195  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0226224  Sterimol/B1: 2.6326  Sterimol/B2: 2.74964  Sterimol/B3: 4.16832
  Sterimol/B4: 4.18199  Sterimol/L: 15.7323 
 
 Surface and Volume Properties
  Accessible surface: 464.528  Positive charged surface: 303.189  Negative charged surface: 161.338  Volume: 230.375
  Hydrophobic surface: 370.218  Hydrophilic surface: 94.31
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.