MMsINC Database Search


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MMsINC code: MMs03344005

Type: Ionized
Formula: C₁₆H₉ClFN₂O₂-

SMILES:

Clc1ccc(cc1)-c1n(nc(c1)C(=O)[O-])-c1ccc(F)cc1

InChI:

InChI=1/C16H10ClFN2O2/c17-11-3-1-10(2-4-11)15-9-14(16(21)22)19-20(15)13-7-5-12(18)6-8-13/h1-9H,(H,21,22)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.0083 kcal/mol

Physical Properties
Molecular Weight: 315.711 g/mol	logS: -5.34601	SlogP: 2.6953	Reactive groups: 0

Topological Properties
Globularity: 0.116209	Sterimol/B1: 2.50056	Sterimol/B2: 4.56667	Sterimol/B3: 5.2987
Sterimol/B4: 7.44973	Sterimol/L: 13.3957

Surface and Volume Properties
Accessible surface: 516.885	Positive charged surface: 200.66	Negative charged surface: 316.225	Volume: 268.5
Hydrophobic surface: 411.425	Hydrophilic surface: 105.46

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 2	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

search links for this molecule:

Parent related molecule:

MMs03344004
PUBCHEM-ZINC05675828