MMsINC Database Search


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MMsINC code: MMs03837436

Type: Neutral
Formula: C₂₂H₁₇ClN₄

SMILES:

Clc1cc(N\N=C\c2cn(nc2-c2ccccc2)-c2ccccc2)ccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.692 kcal/mol

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

Topological Properties
Globularity: 0.0170966	Sterimol/B1: 2.55357	Sterimol/B2: 2.86149	Sterimol/B3: 2.89283
Sterimol/B4: 12.476	Sterimol/L: 16.5481

Surface and Volume Properties
Accessible surface: 666.599	Positive charged surface: 312.28	Negative charged surface: 354.319	Volume: 361.125
Hydrophobic surface: 598.914	Hydrophilic surface: 67.685

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.