MMsINC Database Search


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MMsINC code: MMs02106879

Type: Neutral
Formula: C₂₃H₁₆ClN₃O

SMILES:

Clc1ccc(NC(=O)c2cnc(nc2-c2ccccc2)-c2ccccc2)cc1

InChI:

InChI=1/C23H16ClN3O/c24-18-11-13-19(14-12-18)26-23(28)20-15-25-22(17-9-5-2-6-10-17)27-21(20)16-7-3-1-4-8-16/h1-15H,(H,26,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.482 kcal/mol

Physical Properties
Molecular Weight: 385.854 g/mol	logS: -8.07286	SlogP: 5.7163	Reactive groups: 0

Topological Properties
Globularity: 0.0296906	Sterimol/B1: 2.46435	Sterimol/B2: 3.09429	Sterimol/B3: 3.3287
Sterimol/B4: 9.20975	Sterimol/L: 19.6215

Surface and Volume Properties
Accessible surface: 652.628	Positive charged surface: 339.705	Negative charged surface: 305.312	Volume: 359.5
Hydrophobic surface: 613.64	Hydrophilic surface: 38.988

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.