MMsINC Database Search


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MMsINC code: MMs00283798

Type: Neutral
Formula: C₂₂H₁₇ClN₄O

SMILES:

Clc1cc(NC(=O)Cn2nc(nc2-c2ccccc2)-c2ccccc2)ccc1

InChI:

InChI=1/C22H17ClN4O/c23-18-12-7-13-19(14-18)24-20(28)15-27-22(17-10-5-2-6-11-17)25-21(26-27)16-8-3-1-4-9-16/h1-14H,15H2,(H,24,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.09 kcal/mol

Physical Properties
Molecular Weight: 388.858 g/mol	logS: -7.97943	SlogP: 5.1706	Reactive groups: 0

Topological Properties
Globularity: 0.0645397	Sterimol/B1: 2.9484	Sterimol/B2: 3.1016	Sterimol/B3: 4.494
Sterimol/B4: 9.69278	Sterimol/L: 18.4711

Surface and Volume Properties
Accessible surface: 667.659	Positive charged surface: 339.631	Negative charged surface: 328.028	Volume: 362.875
Hydrophobic surface: 610.54	Hydrophilic surface: 57.119

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.