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MMsINC code: MMs01024392

Type: Neutral
Formula: C₁₈H₁₇ClN₄O₂

SMILES:

Clc1cc(Nc2ncnc(Nc3ccc(OC)cc3)c2)ccc1OC

InChI:

InChI=1/C18H17ClN4O2/c1-24-14-6-3-12(4-7-14)22-17-10-18(21-11-20-17)23-13-5-8-16(25-2)15(19)9-13/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)=92.3359 kcal/mol

Physical Properties
Molecular Weight: 356.813 g/mol	logS: -4.98595	SlogP: 4.6344	Reactive groups: 0

Topological Properties
Globularity: 0.0240134	Sterimol/B1: 2.18872	Sterimol/B2: 2.66762	Sterimol/B3: 4.81814
Sterimol/B4: 6.40046	Sterimol/L: 20.2496

Surface and Volume Properties
Accessible surface: 620.555	Positive charged surface: 416.768	Negative charged surface: 203.787	Volume: 325.25
Hydrophobic surface: 517.943	Hydrophilic surface: 102.612

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.