MMsINC Database Search


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MMsINC code: MMs01732002

Type: Neutral
Formula: C₁₄H₁₅ClN₂O₂

SMILES:

Clc1ccc(nc1)NC=C1C(=O)CC(CC1=O)(C)C

InChI:

InChI=1/C14H15ClN2O2/c1-14(2)5-11(18)10(12(19)6-14)8-17-13-4-3-9(15)7-16-13/h3-4,7-8H,5-6H2,1-2H3,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.5621 kcal/mol

Physical Properties
Molecular Weight: 278.739 g/mol	logS: -3.0585	SlogP: 2.989	Reactive groups: 1

Topological Properties
Globularity: 0.0527024	Sterimol/B1: 2.05337	Sterimol/B2: 3.67499	Sterimol/B3: 4.28008
Sterimol/B4: 4.83816	Sterimol/L: 16.3438

Surface and Volume Properties
Accessible surface: 495.072	Positive charged surface: 256.476	Negative charged surface: 238.596	Volume: 256
Hydrophobic surface: 360.656	Hydrophilic surface: 134.416

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.