MMsINC Database Search


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MMsINC code: MMs02170186

Type: Neutral
Formula: C₁₇H₁₆Cl₂N₄

SMILES:

Clc1cc(cc(Cl)c1N=Nc1ccc(N(CC)CC)cc1)C#N

InChI:

InChI=1/C17H16Cl2N4/c1-3-23(4-2)14-7-5-13(6-8-14)21-22-17-15(18)9-12(11-20)10-16(17)19/h5-10H,3-4H2,1-2H3/b22-21+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.1797 kcal/mol

Physical Properties
Molecular Weight: 347.249 g/mol	logS: -5.67902	SlogP: 6.12668	Reactive groups: 0

Topological Properties
Globularity: 0.0247152	Sterimol/B1: 2.15476	Sterimol/B2: 2.76034	Sterimol/B3: 4.13602
Sterimol/B4: 6.54896	Sterimol/L: 18.1945

Surface and Volume Properties
Accessible surface: 601.51	Positive charged surface: 302.429	Negative charged surface: 299.082	Volume: 320
Hydrophobic surface: 461.868	Hydrophilic surface: 139.642

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.