MMsINC Database Search


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MMsINC code: MMs00344012

Type: Neutral
Formula: C₁₄H₁₆ClN₃O₂

SMILES:

Clc1ccc(cc1)-c1nc(on1)CNC(=O)C(C)(C)C

InChI:

InChI=1/C14H16ClN3O2/c1-14(2,3)13(19)16-8-11-17-12(18-20-11)9-4-6-10(15)7-5-9/h4-7H,8H2,1-3H3,(H,16,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.4357 kcal/mol

Physical Properties
Molecular Weight: 293.754 g/mol	logS: -4.67682	SlogP: 3.3187	Reactive groups: 0

Topological Properties
Globularity: 0.0652393	Sterimol/B1: 3.37413	Sterimol/B2: 3.57269	Sterimol/B3: 4.10675
Sterimol/B4: 4.44122	Sterimol/L: 17.4649

Surface and Volume Properties
Accessible surface: 539.842	Positive charged surface: 280.009	Negative charged surface: 259.833	Volume: 271.25
Hydrophobic surface: 400.949	Hydrophilic surface: 138.893

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.