MMsINC Database Search


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MMsINC code: MMs00750400

Type: Neutral
Formula: C₂₃H₁₆ClN₃O₂

SMILES:

Clc1ccc(cc1)C(NOC(=O)c1cc(nc2c1cccc2)-c1ccccc1)=N

InChI:

InChI=1/C23H16ClN3O2/c24-17-12-10-16(11-13-17)22(25)27-29-23(28)19-14-21(15-6-2-1-3-7-15)26-20-9-5-4-8-18(19)20/h1-14H,(H2,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=138.783 kcal/mol

Physical Properties
Molecular Weight: 401.853 g/mol	logS: -7.73777	SlogP: 5.24217	Reactive groups: 0

Topological Properties
Globularity: 0.000402452	Sterimol/B1: 2.16182	Sterimol/B2: 2.25639	Sterimol/B3: 2.45277
Sterimol/B4: 11.145	Sterimol/L: 19.5048

Surface and Volume Properties
Accessible surface: 666.946	Positive charged surface: 298.546	Negative charged surface: 357.329	Volume: 370.25
Hydrophobic surface: 559.053	Hydrophilic surface: 107.893

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.