MMsINC Database Search


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MMsINC code: MMs03132462

Type: Neutral
Formula: C₂₃H₁₅ClN₄

SMILES:

Clc1ccc(cc1)-c1nn(-c2ccccc2)c(\N=C\c2ccc(cc2)C#N)c1

InChI:

InChI=1/C23H15ClN4/c24-20-12-10-19(11-13-20)22-14-23(28(27-22)21-4-2-1-3-5-21)26-16-18-8-6-17(15-25)7-9-18/h1-14,16H/b26-16+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.475 kcal/mol

Physical Properties
Molecular Weight: 382.854 g/mol	logS: -7.25519	SlogP: 5.81498	Reactive groups: 0

Topological Properties
Globularity: 0.011122	Sterimol/B1: 2.45173	Sterimol/B2: 2.75947	Sterimol/B3: 2.78476
Sterimol/B4: 10.5947	Sterimol/L: 20.1017

Surface and Volume Properties
Accessible surface: 667.982	Positive charged surface: 301.782	Negative charged surface: 366.2	Volume: 365
Hydrophobic surface: 556.134	Hydrophilic surface: 111.848

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.