MMsINC Database Search


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MMsINC code: MMs02610607

Type: Neutral
Formula: C₂₂H₁₇ClN₄

SMILES:

Clc1ccc(cc1)CNc1nc(nc(c1)-c1cccnc1)-c1ccccc1

InChI:

InChI=1/C22H17ClN4/c23-19-10-8-16(9-11-19)14-25-21-13-20(18-7-4-12-24-15-18)26-22(27-21)17-5-2-1-3-6-17/h1-13,15H,14H2,(H,25,26,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.3128 kcal/mol

Physical Properties
Molecular Weight: 372.859 g/mol	logS: -6.72035	SlogP: 5.7375	Reactive groups: 0

Topological Properties
Globularity: 0.0374411	Sterimol/B1: 2.68374	Sterimol/B2: 3.61556	Sterimol/B3: 3.62068
Sterimol/B4: 12.0359	Sterimol/L: 17.8464

Surface and Volume Properties
Accessible surface: 654.344	Positive charged surface: 344.594	Negative charged surface: 298.678	Volume: 358
Hydrophobic surface: 583.708	Hydrophilic surface: 70.636

Pharmacophoric Properties
Hydrogen bond donors: 1	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.