MMsINC Database Search


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MMsINC code: MMs01827379

Type: Neutral
Formula: C₁₆H₈ClFN₂O₅

SMILES:

Clc1cc2N(C=C(C(O)=O)C(=O)c2cc1[N+](=O)[O-])c1ccc(F)cc1

InChI:

InChI=1/C16H8ClFN2O5/c17-12-6-13-10(5-14(12)20(24)25)15(21)11(16(22)23)7-19(13)9-3-1-8(18)2-4-9/h1-7H,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.7922 kcal/mol

Physical Properties
Molecular Weight: 362.7 g/mol	logS: -5.6874	SlogP: 3.6902	Reactive groups: 1

Topological Properties
Globularity: 0.0926906	Sterimol/B1: 2.42163	Sterimol/B2: 4.82503	Sterimol/B3: 6.37672
Sterimol/B4: 6.60036	Sterimol/L: 13.8014

Surface and Volume Properties
Accessible surface: 521.009	Positive charged surface: 207.346	Negative charged surface: 313.663	Volume: 281.25
Hydrophobic surface: 320.833	Hydrophilic surface: 200.176

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

MMs01827380
IBS-ZINC02300521