MMsINC Database Search


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MMsINC code: MMs01314084

Type: Neutral
Formula: C₁₇H₁₃ClN₂O₂

SMILES:

Clc1cc(NC(=O)\C(=C/c2ccc(OC)cc2)\C#N)ccc1

InChI:

InChI=1/C17H13ClN2O2/c1-22-16-7-5-12(6-8-16)9-13(11-19)17(21)20-15-4-2-3-14(18)10-15/h2-10H,1H3,(H,20,21)/b13-9-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.1434 kcal/mol

Physical Properties
Molecular Weight: 312.756 g/mol	logS: -5.03232	SlogP: 3.89428	Reactive groups: 0

Topological Properties
Globularity: 0.0794813	Sterimol/B1: 3.42797	Sterimol/B2: 3.73518	Sterimol/B3: 4.14483
Sterimol/B4: 8.80445	Sterimol/L: 14.5073

Surface and Volume Properties
Accessible surface: 555.245	Positive charged surface: 298.509	Negative charged surface: 256.737	Volume: 287.25
Hydrophobic surface: 455.653	Hydrophilic surface: 99.592

Pharmacophoric Properties
Hydrogen bond donors: 1	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.