MMsINC Database Search


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MMsINC code: MMs02008308

Type: Neutral
Formula: C₂₀H₁₅ClN₄O₂

SMILES:

Clc1ccc(OCC(=O)Nc2ccc(cc2)-c2nc3n(c2)C=CC=N3)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.329 kcal/mol

Physical Properties
Molecular Weight: 378.819 g/mol	logS: -6.23938	SlogP: 4.4076	Reactive groups: 0

Topological Properties
Globularity: 0.00660581	Sterimol/B1: 2.47197	Sterimol/B2: 2.84507	Sterimol/B3: 3.63448
Sterimol/B4: 4.73772	Sterimol/L: 23.4981

Surface and Volume Properties
Accessible surface: 653.058	Positive charged surface: 340.24	Negative charged surface: 312.818	Volume: 340.25
Hydrophobic surface: 506.914	Hydrophilic surface: 146.144

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.