MMsINC Database Search


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MMsINC code: MMs03216626

Type: Neutral
Formula: C₁₃H₁₂ClN₃O

SMILES:

Clc1cccc(C)c1NC(=O)Nc1ccncc1

InChI:

InChI=1/C13H12ClN3O/c1-9-3-2-4-11(14)12(9)17-13(18)16-10-5-7-15-8-6-10/h2-8H,1H3,(H2,15,16,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.1379 kcal/mol

Physical Properties
Molecular Weight: 261.712 g/mol	logS: -2.88867	SlogP: 3.68742	Reactive groups: 0

Topological Properties
Globularity: 0.070209	Sterimol/B1: 2.12936	Sterimol/B2: 2.99061	Sterimol/B3: 4.16793
Sterimol/B4: 6.60284	Sterimol/L: 14.2293

Surface and Volume Properties
Accessible surface: 466.425	Positive charged surface: 284.827	Negative charged surface: 181.598	Volume: 237.75
Hydrophobic surface: 408.455	Hydrophilic surface: 57.97

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.