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MMsINC code: MMs03344004

Type: Neutral
Formula: C₁₆H₁₀ClFN₂O₂

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)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.01 kcal/mol

Physical Properties
Molecular Weight: 316.719 g/mol	logS: -5.08556	SlogP: 4.03	Reactive groups: 0

Topological Properties
Globularity: 0.0664343	Sterimol/B1: 2.18288	Sterimol/B2: 3.82973	Sterimol/B3: 5.13577
Sterimol/B4: 6.78678	Sterimol/L: 14.1907

Surface and Volume Properties
Accessible surface: 504.735	Positive charged surface: 213.452	Negative charged surface: 291.283	Volume: 268.125
Hydrophobic surface: 377.251	Hydrophilic surface: 127.484

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

MMs03344005
PUBCHEM-ZINC05675828