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FDA-ZINC00000931

 MMsINC code: MMs01724837
Type: Neutral
Formula: C17H16ClN3O
SMILES:   Clc1cc2c(Oc3c(N=C2N2CCNCC2)cccc3)cc1
InChI:   InChI=1/C17H16ClN3O/c18-12-5-6-15-13(11-12)17(21-9-7-19-8-10-21)20-14-3-1-2-4-16(14)22-15/h1-6,11,19H,7-10H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=121.617 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 313.788 g/mol  logS: -4.13093  SlogP: 3.4292  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.104977  Sterimol/B1: 2.40225  Sterimol/B2: 3.30446  Sterimol/B3: 4.00701
  Sterimol/B4: 8.83148  Sterimol/L: 13.4468 
 
 Surface and Volume Properties
  Accessible surface: 524.338  Positive charged surface: 323.396  Negative charged surface: 200.942  Volume: 289.375
  Hydrophobic surface: 478.773  Hydrophilic surface: 45.565
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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


MMs01724838
FDA-ZINC00000931