MMsINC Database Search


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MMsINC code: MMs00685067

Type: Neutral
Formula: C₂₀H₁₆ClN₃O₃

SMILES:

Clc1cc(NC(=O)c2cccnc2)c(OC)cc1NC(=O)c1ccccc1

InChI:

InChI=1/C20H16ClN3O3/c1-27-18-11-16(23-19(25)13-6-3-2-4-7-13)15(21)10-17(18)24-20(26)14-8-5-9-22-12-14/h2-12H,1H3,(H,23,25)(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=127.746 kcal/mol

Physical Properties
Molecular Weight: 381.819 g/mol	logS: -4.85139	SlogP: 4.2482	Reactive groups: 0

Topological Properties
Globularity: 0.00656619	Sterimol/B1: 2.4113	Sterimol/B2: 2.44563	Sterimol/B3: 2.95302
Sterimol/B4: 8.54279	Sterimol/L: 20.5873

Surface and Volume Properties
Accessible surface: 635.068	Positive charged surface: 378.521	Negative charged surface: 256.547	Volume: 345
Hydrophobic surface: 552.093	Hydrophilic surface: 82.975

Pharmacophoric Properties
Hydrogen bond donors: 2	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.