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MMsINC code: MMs02395762

Type: Neutral
Formula: C₁₄H₁₀ClNO₃

SMILES:

Clc1cc(C(=O)\C=C(/O)\c2cccnc2)c(O)cc1

InChI:

InChI=1/C14H10ClNO3/c15-10-3-4-12(17)11(6-10)14(19)7-13(18)9-2-1-5-16-8-9/h1-8,17-18H/b13-7-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.0977 kcal/mol

Physical Properties
Molecular Weight: 275.691 g/mol	logS: -2.75179	SlogP: 3.2224	Reactive groups: 1

Topological Properties
Globularity: 0.00295352	Sterimol/B1: 2.33241	Sterimol/B2: 2.38753	Sterimol/B3: 3.95101
Sterimol/B4: 5.72721	Sterimol/L: 14.6322

Surface and Volume Properties
Accessible surface: 475.403	Positive charged surface: 250.17	Negative charged surface: 225.233	Volume: 237.5
Hydrophobic surface: 364.127	Hydrophilic surface: 111.276

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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

MMs02395763 NCID-ZINC04707924	MMs02395764 NCID-ZINC04707924	MMs02395766 NCID-ZINC04707924
MMs02395765 NCID-ZINC04707924