MMsINC Database Search


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MMsINC code: MMs01207031

Type: Neutral
Formula: C₁₈H₁₆ClN₃O

SMILES:

Clc1cc2nc(nc(NC3CC3)c2cc1)-c1ccc(OC)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.5292 kcal/mol

Physical Properties
Molecular Weight: 325.799 g/mol	logS: -6.26485	SlogP: 4.5331	Reactive groups: 0

Topological Properties
Globularity: 0.0178421	Sterimol/B1: 2.70219	Sterimol/B2: 2.94207	Sterimol/B3: 5.67792
Sterimol/B4: 7.44514	Sterimol/L: 16.0844

Surface and Volume Properties
Accessible surface: 582.655	Positive charged surface: 327.899	Negative charged surface: 243.651	Volume: 306.5
Hydrophobic surface: 485.709	Hydrophilic surface: 96.946

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.