MMsINC Database Search


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MMsINC code: MMs02082837

Type: Neutral
Formula: C₁₄H₁₁F₂N₃O₂

SMILES:

Fc1ccc(F)cc1NC(=O)C(=O)NCc1ncccc1

InChI:

InChI=1/C14H11F2N3O2/c15-9-4-5-11(16)12(7-9)19-14(21)13(20)18-8-10-3-1-2-6-17-10/h1-7H,8H2,(H,18,20)(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.0519 kcal/mol

Physical Properties
Molecular Weight: 291.257 g/mol	logS: -3.01218	SlogP: 1.8811	Reactive groups: 0

Topological Properties
Globularity: 0.0420192	Sterimol/B1: 2.45305	Sterimol/B2: 4.25647	Sterimol/B3: 4.38314
Sterimol/B4: 4.50152	Sterimol/L: 16.4557

Surface and Volume Properties
Accessible surface: 515.881	Positive charged surface: 288.48	Negative charged surface: 227.402	Volume: 251.125
Hydrophobic surface: 401.345	Hydrophilic surface: 114.536

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: no related molecules available.