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CHEMBLOCK-ZINC00106466

 MMsINC code: MMs00498431
Type: Neutral
Formula: C18H15N3O3
SMILES:   O1c2cc(ccc2OC1)C(=O)n1nc(C)c(-c2ccccc2)c1N
InChI:   InChI=1/C18H15N3O3/c1-11-16(12-5-3-2-4-6-12)17(19)21(20-11)18(22)13-7-8-14-15(9-13)24-10-23-14/h2-9H,10,19H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=128.452 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 321.336 g/mol  logS: -4.59715  SlogP: 2.85792  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.034517  Sterimol/B1: 2.11122  Sterimol/B2: 2.82246  Sterimol/B3: 3.81985
  Sterimol/B4: 7.11349  Sterimol/L: 16.7965 
 
 Surface and Volume Properties
  Accessible surface: 543.109  Positive charged surface: 328.544  Negative charged surface: 214.565  Volume: 296
  Hydrophobic surface: 410.46  Hydrophilic surface: 132.649
 
 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.