MMsINC Database Search


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MMsINC code: MMs03106709

Type: Neutral
Formula: C₁₈H₁₆ClN₃O

SMILES:

Clc1ccccc1-c1ncnc(NCc2ccccc2OC)c1

InChI:

InChI=1/C18H16ClN3O/c1-23-17-9-5-2-6-13(17)11-20-18-10-16(21-12-22-18)14-7-3-4-8-15(14)19/h2-10,12H,11H2,1H3,(H,20,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.0637 kcal/mol

Physical Properties
Molecular Weight: 325.799 g/mol	logS: -5.34321	SlogP: 4.6841	Reactive groups: 0

Topological Properties
Globularity: 0.125483	Sterimol/B1: 2.31768	Sterimol/B2: 2.99286	Sterimol/B3: 6.43986
Sterimol/B4: 6.55975	Sterimol/L: 16.4483

Surface and Volume Properties
Accessible surface: 582.29	Positive charged surface: 356.183	Negative charged surface: 222.732	Volume: 307.75
Hydrophobic surface: 494.58	Hydrophilic surface: 87.71

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.