MMsINC Database Search


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MMsINC code: MMs03154085

Type: Neutral
Formula: C₁₉H₁₇Cl₂N₃

SMILES:

Clc1cc(ccc1Cl)-c1n(C)c(nc1)NC\C=C\c1ccccc1

InChI:

InChI=1/C19H17Cl2N3/c1-24-18(15-9-10-16(20)17(21)12-15)13-23-19(24)22-11-5-8-14-6-3-2-4-7-14/h2-10,12-13H,11H2,1H3,(H,22,23)/b8-5+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.5137 kcal/mol

Physical Properties
Molecular Weight: 358.272 g/mol	logS: -6.41879	SlogP: 5.8784	Reactive groups: 0

Topological Properties
Globularity: 0.0257329	Sterimol/B1: 3.00002	Sterimol/B2: 3.49671	Sterimol/B3: 3.55752
Sterimol/B4: 5.91598	Sterimol/L: 20.8123

Surface and Volume Properties
Accessible surface: 619.83	Positive charged surface: 325.512	Negative charged surface: 294.318	Volume: 335
Hydrophobic surface: 566.958	Hydrophilic surface: 52.872

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.