MMsINC Database Search


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MMsINC code: MMs00578110

Type: Neutral
Formula: C₂₂H₁₆ClN₃O

SMILES:

Clc1ccccc1CN1N2C(=Nc3c(cccc3)C1=O)c1c(C2)cccc1

InChI:

InChI=1/C22H16ClN3O/c23-19-11-5-2-8-16(19)14-26-22(27)18-10-4-6-12-20(18)24-21-17-9-3-1-7-15(17)13-25(21)26/h1-12H,13-14H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=159.869 kcal/mol

Physical Properties
Molecular Weight: 373.843 g/mol	logS: -6.26914	SlogP: 5.3377	Reactive groups: 0

Topological Properties
Globularity: 0.110976	Sterimol/B1: 2.93055	Sterimol/B2: 3.97022	Sterimol/B3: 4.26645
Sterimol/B4: 9.50777	Sterimol/L: 15.0576

Surface and Volume Properties
Accessible surface: 574.678	Positive charged surface: 318.549	Negative charged surface: 256.129	Volume: 341.375
Hydrophobic surface: 536.466	Hydrophilic surface: 38.212

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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: 0

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Ions/Tautomers related molecules: no related molecules available.