MMsINC Database Search


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MMsINC code: MMs02412334

Type: Neutral
Formula: C₂₁H₁₅ClN₄

SMILES:

Clc1ccc(N=Nc2cnn(c2-c2ccccc2)-c2ccccc2)cc1

InChI:

InChI=1/C21H15ClN4/c22-17-11-13-18(14-12-17)24-25-20-15-23-26(19-9-5-2-6-10-19)21(20)16-7-3-1-4-8-16/h1-15H/b25-24+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.661 kcal/mol

Physical Properties
Molecular Weight: 358.832 g/mol	logS: -6.56106	SlogP: 6.6081	Reactive groups: 0

Topological Properties
Globularity: 0.0283348	Sterimol/B1: 2.55324	Sterimol/B2: 2.93192	Sterimol/B3: 3.16996
Sterimol/B4: 8.55061	Sterimol/L: 18.54

Surface and Volume Properties
Accessible surface: 614.87	Positive charged surface: 305.652	Negative charged surface: 309.218	Volume: 340.5
Hydrophobic surface: 595.726	Hydrophilic surface: 19.144

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.