MMsINC Database Search


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MMsINC code: MMs03134422

Type: Neutral
Formula: C₂₁H₁₅Cl₂N₃

SMILES:

Clc1cc(ccc1Cl)\C=N\c1nc2c(n1Cc1ccccc1)cccc2

InChI:

InChI=1/C21H15Cl2N3/c22-17-11-10-16(12-18(17)23)13-24-21-25-19-8-4-5-9-20(19)26(21)14-15-6-2-1-3-7-15/h1-13H,14H2/b24-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.1781 kcal/mol

Physical Properties
Molecular Weight: 380.278 g/mol	logS: -7.46155	SlogP: 6.4084	Reactive groups: 0

Topological Properties
Globularity: 0.0682363	Sterimol/B1: 2.18846	Sterimol/B2: 2.29758	Sterimol/B3: 4.96364
Sterimol/B4: 9.7013	Sterimol/L: 16.952

Surface and Volume Properties
Accessible surface: 622.072	Positive charged surface: 283.498	Negative charged surface: 338.574	Volume: 349.125
Hydrophobic surface: 567.355	Hydrophilic surface: 54.717

Pharmacophoric Properties
Hydrogen bond donors: 0	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.