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CHEMBLOCK-ZINC01191706

 MMsINC code: MMs00517335
Type: Neutral
Formula: C21H17ClN4O2
SMILES:   Clc1ccc(N2N=C(C)\C(=C\c3c(nn(c3O)-c3ccccc3)C)\C2=O)cc1
InChI:   InChI=1/C21H17ClN4O2/c1-13-18(20(27)25(23-13)16-6-4-3-5-7-16)12-19-14(2)24-26(21(19)28)17-10-8-15(22)9-11-17/h3-12,27H,1-2H3/b19-12-

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Potential Energy
Epot(MMFF94)=139.764 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.846 g/mol  logS: -5.60943  SlogP: 4.34582  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0964618  Sterimol/B1: 2.34807  Sterimol/B2: 2.50744  Sterimol/B3: 6.0872
  Sterimol/B4: 10.2524  Sterimol/L: 16.4698 
 
 Surface and Volume Properties
  Accessible surface: 657.851  Positive charged surface: 342.599  Negative charged surface: 315.252  Volume: 360.375
  Hydrophobic surface: 580.002  Hydrophilic surface: 77.849
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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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Ions/Tautomers related molecules: no related molecules available.