MMsINC Database Search


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MMsINC code: MMs01432662

Type: Neutral
Formula: C₁₇H₁₄ClN₃O₂

SMILES:

Clc1cc(NC(=O)COc2ccc(-n3ccnc3)cc2)ccc1

InChI:

InChI=1/C17H14ClN3O2/c18-13-2-1-3-14(10-13)20-17(22)11-23-16-6-4-15(5-7-16)21-9-8-19-12-21/h1-10,12H,11H2,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.2991 kcal/mol

Physical Properties
Molecular Weight: 327.771 g/mol	logS: -4.48807	SlogP: 3.5432	Reactive groups: 0

Topological Properties
Globularity: 0.00902904	Sterimol/B1: 2.097	Sterimol/B2: 2.90018	Sterimol/B3: 3.64852
Sterimol/B4: 5.18673	Sterimol/L: 19.877

Surface and Volume Properties
Accessible surface: 575.15	Positive charged surface: 307.05	Negative charged surface: 268.1	Volume: 299
Hydrophobic surface: 481.3	Hydrophilic surface: 93.85

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.