MMsINC Database Search


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MMsINC code: MMs00594332

Type: Neutral
Formula: C₁₇H₁₃ClN₂O₂

SMILES:

Clc1ccc(cc1)C(=O)Nc1c2ncccc2c(OC)cc1

InChI:

InChI=1/C17H13ClN2O2/c1-22-15-9-8-14(16-13(15)3-2-10-19-16)20-17(21)11-4-6-12(18)7-5-11/h2-10H,1H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.222 kcal/mol

Physical Properties
Molecular Weight: 312.756 g/mol	logS: -4.72808	SlogP: 4.1491	Reactive groups: 0

Topological Properties
Globularity: 0.0133429	Sterimol/B1: 2.0474	Sterimol/B2: 2.429	Sterimol/B3: 2.79526
Sterimol/B4: 8.06943	Sterimol/L: 17.1571

Surface and Volume Properties
Accessible surface: 539.238	Positive charged surface: 309.065	Negative charged surface: 224.765	Volume: 282.875
Hydrophobic surface: 486.653	Hydrophilic surface: 52.585

Pharmacophoric Properties
Hydrogen bond donors: 1	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.