MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs00829200

Type: Ionized
Formula: C₁₆H₉ClFN₂O₃-

SMILES:

Clc1cc2N(C=C(C(=O)[O-])C(=O)c2cc1F)c1ccc(N)cc1

InChI:

InChI=1/C16H10ClFN2O3/c17-12-6-14-10(5-13(12)18)15(21)11(16(22)23)7-20(14)9-3-1-8(19)2-4-9/h1-7H,19H2,(H,22,23)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.518 kcal/mol

Physical Properties
Molecular Weight: 331.71 g/mol	logS: -4.8785	SlogP: 2.0295	Reactive groups: 1

Topological Properties
Globularity: 0.0676479	Sterimol/B1: 2.28486	Sterimol/B2: 4.28705	Sterimol/B3: 5.90871
Sterimol/B4: 6.82944	Sterimol/L: 13.3973

Surface and Volume Properties
Accessible surface: 516.421	Positive charged surface: 219.979	Negative charged surface: 296.442	Volume: 275.625
Hydrophobic surface: 322.324	Hydrophilic surface: 194.097

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs00829199
CHEMDIV-ZINC00011543