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PUBCHEM-ZINC01750622

 MMsINC code: MMs02819941
Type: Neutral
Formula: C17H16ClN5O
SMILES:   Clc1cc(ccc1)-c1c(nc(nc1N)N)COc1ccc(N)cc1
InChI:   InChI=1/C17H16ClN5O/c18-11-3-1-2-10(8-11)15-14(22-17(21)23-16(15)20)9-24-13-6-4-12(19)5-7-13/h1-8H,9,19H2,(H4,20,21,22,23)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.5417 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 341.802 g/mol  logS: -5.49525  SlogP: 3.389  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.103157  Sterimol/B1: 2.74997  Sterimol/B2: 2.85289  Sterimol/B3: 4.96097
  Sterimol/B4: 9.46902  Sterimol/L: 14.871 
 
 Surface and Volume Properties
  Accessible surface: 569.558  Positive charged surface: 347.656  Negative charged surface: 221.339  Volume: 310.5
  Hydrophobic surface: 334.402  Hydrophilic surface: 235.156
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.