MMsINC Database Search


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MMsINC code: MMs02613110

Type: Neutral
Formula: C₁₅H₁₆ClN₃O

SMILES:

Clc1ccccc1NC(=O)NC(C)(C)c1ccncc1

InChI:

InChI=1/C15H16ClN3O/c1-15(2,11-7-9-17-10-8-11)19-14(20)18-13-6-4-3-5-12(13)16/h3-10H,1-2H3,(H2,18,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.6201 kcal/mol

Physical Properties
Molecular Weight: 289.766 g/mol	logS: -3.32666	SlogP: 4.1033	Reactive groups: 0

Topological Properties
Globularity: 0.0533683	Sterimol/B1: 2.04019	Sterimol/B2: 3.1946	Sterimol/B3: 4.83452
Sterimol/B4: 5.96188	Sterimol/L: 15.7308

Surface and Volume Properties
Accessible surface: 508.737	Positive charged surface: 300.821	Negative charged surface: 207.917	Volume: 270
Hydrophobic surface: 427.426	Hydrophilic surface: 81.311

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.