MMsINC Database Search


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MMsINC code: MMs03166507

Type: Neutral
Formula: C₂₁H₁₉ClN₄

SMILES:

Clc1ccc(cc1)-c1nc2n(c1NCc1ccccc1)C(=CC(=N2)C)C

InChI:

InChI=1/C21H19ClN4/c1-14-12-15(2)26-20(23-13-16-6-4-3-5-7-16)19(25-21(26)24-14)17-8-10-18(22)11-9-17/h3-12,23H,13H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=149.598 kcal/mol

Physical Properties
Molecular Weight: 362.864 g/mol	logS: -6.68051	SlogP: 6.0488	Reactive groups: 0

Topological Properties
Globularity: 0.0544883	Sterimol/B1: 2.95729	Sterimol/B2: 3.17466	Sterimol/B3: 6.40391
Sterimol/B4: 6.91827	Sterimol/L: 15.1199

Surface and Volume Properties
Accessible surface: 603.146	Positive charged surface: 308.716	Negative charged surface: 294.43	Volume: 350.625
Hydrophobic surface: 540.205	Hydrophilic surface: 62.941

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 1

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Ions/Tautomers related molecules: no related molecules available.