MMsINC Database Search


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MMsINC code: MMs02008301

Type: Neutral
Formula: C₂₁H₁₇ClN₄O₂

SMILES:

Clc1ccc(cc1)CC(=O)Nc1cc(ccc1OC)-c1nc2n(c1)C=CC=N2

InChI:

InChI=1/C21H17ClN4O2/c1-28-19-8-5-15(18-13-26-10-2-9-23-21(26)25-18)12-17(19)24-20(27)11-14-3-6-16(22)7-4-14/h2-10,12-13H,11H2,1H3,(H,24,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.572 kcal/mol

Physical Properties
Molecular Weight: 392.846 g/mol	logS: -6.27441	SlogP: 4.57987	Reactive groups: 0

Topological Properties
Globularity: 0.0490612	Sterimol/B1: 2.23548	Sterimol/B2: 3.7629	Sterimol/B3: 3.81147
Sterimol/B4: 12.5535	Sterimol/L: 16.171

Surface and Volume Properties
Accessible surface: 664.222	Positive charged surface: 393.656	Negative charged surface: 270.566	Volume: 357.625
Hydrophobic surface: 535.506	Hydrophilic surface: 128.716

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.