MMsINC Database Search


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MMsINC code: MMs00487835

Type: Neutral
Formula: C₁₇H₁₄Cl₂N₂O₂

SMILES:

Clc1cc(Cl)ccc1OC(C(=O)Nc1ccc(cc1)CC#N)C

InChI:

InChI=1/C17H14Cl2N2O2/c1-11(23-16-7-4-13(18)10-15(16)19)17(22)21-14-5-2-12(3-6-14)8-9-20/h2-7,10-11H,8H2,1H3,(H,21,22)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.9407 kcal/mol

Physical Properties
Molecular Weight: 349.217 g/mol	logS: -5.63988	SlogP: 4.46545	Reactive groups: 0

Topological Properties
Globularity: 0.0417634	Sterimol/B1: 2.25222	Sterimol/B2: 2.92359	Sterimol/B3: 5.16184
Sterimol/B4: 6.66264	Sterimol/L: 19.096

Surface and Volume Properties
Accessible surface: 597.259	Positive charged surface: 274.619	Negative charged surface: 322.64	Volume: 309.75
Hydrophobic surface: 461.272	Hydrophilic surface: 135.987

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.