MMsINC Database Search


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MMsINC code: MMs03882722

Type: Neutral
Formula: C₂₂H₁₇ClN₄

SMILES:

Clc1ccccc1N\N=C\c1cn(nc1-c1ccccc1)-c1ccccc1

InChI:

InChI=1/C22H17ClN4/c23-20-13-7-8-14-21(20)25-24-15-18-16-27(19-11-5-2-6-12-19)26-22(18)17-9-3-1-4-10-17/h1-16,25H/b24-15+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.366 kcal/mol

Physical Properties
Molecular Weight: 372.859 g/mol	logS: -6.29029	SlogP: 5.6387	Reactive groups: 0

Topological Properties
Globularity: 0.0169892	Sterimol/B1: 2.55812	Sterimol/B2: 2.86034	Sterimol/B3: 2.88871
Sterimol/B4: 12.4266	Sterimol/L: 16.6679

Surface and Volume Properties
Accessible surface: 662.313	Positive charged surface: 311.307	Negative charged surface: 351.006	Volume: 359.5
Hydrophobic surface: 602.487	Hydrophilic surface: 59.826

Pharmacophoric Properties
Hydrogen bond donors: 1	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.