MMsINC Database Search


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MMsINC code: MMs02144908

Type: Neutral
Formula: C₁₃H₇Cl₂FN₂O₂

SMILES:

Clc1cccc(F)c1\C=N\OC(=O)c1cccnc1Cl

InChI:

InChI=1/C13H7Cl2FN2O2/c14-10-4-1-5-11(16)9(10)7-18-20-13(19)8-3-2-6-17-12(8)15/h1-7H/b18-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.499 kcal/mol

Physical Properties
Molecular Weight: 313.115 g/mol	logS: -4.4989	SlogP: 3.7184	Reactive groups: 0

Topological Properties
Globularity: 3.39089e-07	Sterimol/B1: 2.09746	Sterimol/B2: 2.10165	Sterimol/B3: 4.55509
Sterimol/B4: 4.7038	Sterimol/L: 16.2765

Surface and Volume Properties
Accessible surface: 492.783	Positive charged surface: 237.565	Negative charged surface: 255.218	Volume: 248.375
Hydrophobic surface: 423.068	Hydrophilic surface: 69.715

Pharmacophoric Properties
Hydrogen bond donors: 0	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.