MMsINC Database Search


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MMsINC code: MMs03847437

Type: Neutral
Formula: C₁₄H₁₄ClN₃O₂

SMILES:

Clc1ccc(nc1)NC(=O)CNc1ccc(OC)cc1

InChI:

InChI=1/C14H14ClN3O2/c1-20-12-5-3-11(4-6-12)16-9-14(19)18-13-7-2-10(15)8-17-13/h2-8,16H,9H2,1H3,(H,17,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.3437 kcal/mol

Physical Properties
Molecular Weight: 291.738 g/mol	logS: -3.01556	SlogP: 2.7942	Reactive groups: 0

Topological Properties
Globularity: 0.00476017	Sterimol/B1: 2.36372	Sterimol/B2: 2.52461	Sterimol/B3: 2.93025
Sterimol/B4: 5.34131	Sterimol/L: 19.4929

Surface and Volume Properties
Accessible surface: 539.649	Positive charged surface: 334.697	Negative charged surface: 204.953	Volume: 266.75
Hydrophobic surface: 449.388	Hydrophilic surface: 90.261

Pharmacophoric Properties
Hydrogen bond donors: 2	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.