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CHEMBLOCK-ZINC04632142

 MMsINC code: MMs00567232
Type: Tautomer
Formula: C15H11ClN6
SMILES:   Clc1ccc(-n2nnc(-c3[nH]c4c(n3)cccc4)c2N)cc1
InChI:   InChI=1/C15H11ClN6/c16-9-5-7-10(8-6-9)22-14(17)13(20-21-22)15-18-11-3-1-2-4-12(11)19-15/h1-8H,17H2,(H,18,19)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.7085 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 310.748 g/mol  logS: -4.89964  SlogP: 3.0462  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0100756  Sterimol/B1: 2.60694  Sterimol/B2: 2.69713  Sterimol/B3: 4.02604
  Sterimol/B4: 4.16473  Sterimol/L: 18.2879 
 
 Surface and Volume Properties
  Accessible surface: 530.915  Positive charged surface: 236.615  Negative charged surface: 294.3  Volume: 273.875
  Hydrophobic surface: 404.143  Hydrophilic surface: 126.772
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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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Parent related molecule:


MMs00567231
CHEMBLOCK-ZINC04632142