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MMsINC code: MMs00946223

Type: Neutral
Formula: C₂₀H₁₅ClN₄O₂

SMILES:

Clc1ccc(cc1)-c1nc2n(C=CC=N2)c1Nc1cc2OCCOc2cc1

InChI:

InChI=1/C20H15ClN4O2/c21-14-4-2-13(3-5-14)18-19(25-9-1-8-22-20(25)24-18)23-15-6-7-16-17(12-15)27-11-10-26-16/h1-9,12,23H,10-11H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.504 kcal/mol

Physical Properties
Molecular Weight: 378.819 g/mol	logS: -6.37375	SlogP: 4.9049	Reactive groups: 0

Topological Properties
Globularity: 0.0658845	Sterimol/B1: 2.76218	Sterimol/B2: 3.21654	Sterimol/B3: 4.2051
Sterimol/B4: 11.9933	Sterimol/L: 15.201

Surface and Volume Properties
Accessible surface: 604.29	Positive charged surface: 356.117	Negative charged surface: 248.173	Volume: 337.75
Hydrophobic surface: 496.86	Hydrophilic surface: 107.43

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: 0

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Ions/Tautomers related molecules: no related molecules available.