MMsINC Database Search


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MMsINC code: MMs03415422

Type: Neutral
Formula: C₁₉H₁₈Cl₂N₆

SMILES:

Clc1cccc(Cl)c1CC(\N=C(/Nc1ccc(cc1)C#N)\NC#N)N(C)C

InChI:

InChI=1/C19H18Cl2N6/c1-27(2)18(10-15-16(20)4-3-5-17(15)21)26-19(24-12-23)25-14-8-6-13(11-22)7-9-14/h3-9,18H,10H2,1-2H3,(H2,24,25,26)/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.4202 kcal/mol

Physical Properties
Molecular Weight: 401.301 g/mol	logS: -5.38379	SlogP: 3.83404	Reactive groups: 0

Topological Properties
Globularity: 0.0984987	Sterimol/B1: 2.27666	Sterimol/B2: 4.67917	Sterimol/B3: 6.08381
Sterimol/B4: 7.07538	Sterimol/L: 17.3522

Surface and Volume Properties
Accessible surface: 617.44	Positive charged surface: 324.625	Negative charged surface: 292.815	Volume: 365.5
Hydrophobic surface: 446.749	Hydrophilic surface: 170.691

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.