MMsINC Database Search


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MMsINC code: MMs01405247

Type: Neutral
Formula: C₁₆H₁₄ClN₃O₂

SMILES:

Clc1cc(NCC(=O)Nc2ccc(cc2)C#N)ccc1OC

InChI:

InChI=1/C16H14ClN3O2/c1-22-15-7-6-13(8-14(15)17)19-10-16(21)20-12-4-2-11(9-18)3-5-12/h2-8,19H,10H2,1H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.1844 kcal/mol

Physical Properties
Molecular Weight: 315.76 g/mol	logS: -4.31337	SlogP: 3.27088	Reactive groups: 0

Topological Properties
Globularity: 0.0108946	Sterimol/B1: 2.49509	Sterimol/B2: 2.82664	Sterimol/B3: 3.26419
Sterimol/B4: 5.5269	Sterimol/L: 20.4519

Surface and Volume Properties
Accessible surface: 579.056	Positive charged surface: 327.335	Negative charged surface: 251.72	Volume: 290.5
Hydrophobic surface: 430.985	Hydrophilic surface: 148.071

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.