MMsINC Database Search


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MMsINC code: MMs01024363

Type: Neutral
Formula: C₁₈H₁₇ClN₄O

SMILES:

Clc1cc(Nc2ncnc(Nc3ccc(OC)cc3)c2)ccc1C

InChI:

InChI=1/C18H17ClN4O/c1-12-3-4-14(9-16(12)19)23-18-10-17(20-11-21-18)22-13-5-7-15(24-2)8-6-13/h3-11H,1-2H3,(H2,20,21,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.826 kcal/mol

Physical Properties
Molecular Weight: 340.814 g/mol	logS: -5.09604	SlogP: 4.93422	Reactive groups: 0

Topological Properties
Globularity: 0.0192168	Sterimol/B1: 2.78336	Sterimol/B2: 3.14084	Sterimol/B3: 3.66034
Sterimol/B4: 5.88348	Sterimol/L: 19.0652

Surface and Volume Properties
Accessible surface: 604.276	Positive charged surface: 381.32	Negative charged surface: 222.957	Volume: 318.625
Hydrophobic surface: 506.525	Hydrophilic surface: 97.751

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.