MMsINC Database Search


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MMsINC code: MMs02474647

Type: Neutral
Formula: C₁₉H₁₇Cl₂N₅

SMILES:

Clc1ccc(Cl)cc1N=Nc1ccc(N(CCC#N)CCC#N)cc1C

InChI:

InChI=1/C19H17Cl2N5/c1-14-12-16(26(10-2-8-22)11-3-9-23)5-7-18(14)24-25-19-13-15(20)4-6-17(19)21/h4-7,12-13H,2-3,10-11H2,1H3/b25-24+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.6288 kcal/mol

Physical Properties
Molecular Weight: 386.286 g/mol	logS: -5.35272	SlogP: 6.35099	Reactive groups: 0

Topological Properties
Globularity: 0.0299132	Sterimol/B1: 2.55985	Sterimol/B2: 3.00144	Sterimol/B3: 3.8602
Sterimol/B4: 9.22572	Sterimol/L: 17.5768

Surface and Volume Properties
Accessible surface: 659.891	Positive charged surface: 312.806	Negative charged surface: 347.085	Volume: 356.75
Hydrophobic surface: 487.146	Hydrophilic surface: 172.745

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.