MMsINC Database Search


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MMsINC code: MMs02731977

Type: Neutral
Formula: C₂₀H₁₄ClFN₂O₂

SMILES:

Clc1cccc(O)c1\C=N\c1ccc(NC(=O)c2ccc(F)cc2)cc1

InChI:

InChI=1/C20H14ClFN2O2/c21-18-2-1-3-19(25)17(18)12-23-15-8-10-16(11-9-15)24-20(26)13-4-6-14(22)7-5-13/h1-12,25H,(H,24,26)/b23-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.942 kcal/mol

Physical Properties
Molecular Weight: 368.795 g/mol	logS: -5.94693	SlogP: 5.1876	Reactive groups: 0

Topological Properties
Globularity: 0.0103083	Sterimol/B1: 2.72576	Sterimol/B2: 2.95663	Sterimol/B3: 4.08482
Sterimol/B4: 4.61471	Sterimol/L: 20.8516

Surface and Volume Properties
Accessible surface: 612.994	Positive charged surface: 307.852	Negative charged surface: 305.143	Volume: 329.5
Hydrophobic surface: 519.575	Hydrophilic surface: 93.419

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.