MMsINC Database Search


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MMsINC code: MMs02008286

Type: Neutral
Formula: C₂₀H₁₅ClN₄O₂

SMILES:

Clc1ccccc1C(=O)Nc1cc(ccc1OC)-c1nc2n(c1)C=CC=N2

InChI:

InChI=1/C20H15ClN4O2/c1-27-18-8-7-13(17-12-25-10-4-9-22-20(25)24-17)11-16(18)23-19(26)14-5-2-3-6-15(14)21/h2-12H,1H3,(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.177 kcal/mol

Physical Properties
Molecular Weight: 378.819 g/mol	logS: -6.21294	SlogP: 4.651	Reactive groups: 0

Topological Properties
Globularity: 0.0115506	Sterimol/B1: 1.98031	Sterimol/B2: 2.83704	Sterimol/B3: 3.16991
Sterimol/B4: 10.5656	Sterimol/L: 17.7846

Surface and Volume Properties
Accessible surface: 629.539	Positive charged surface: 364.122	Negative charged surface: 265.418	Volume: 339.625
Hydrophobic surface: 510.575	Hydrophilic surface: 118.964

Pharmacophoric Properties
Hydrogen bond donors: 1	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.