MMsINC Database Search


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MMsINC code: MMs02642044

Type: Neutral
Formula: C₁₇H₁₃F₂N₃O₂

SMILES:

Fc1cccc(F)c1NC(=O)CC1=NN(C)C(=O)c2c1cccc2

InChI:

InChI=1/C17H13F2N3O2/c1-22-17(24)11-6-3-2-5-10(11)14(21-22)9-15(23)20-16-12(18)7-4-8-13(16)19/h2-8H,9H2,1H3,(H,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.314 kcal/mol

Physical Properties
Molecular Weight: 329.306 g/mol	logS: -4.55377	SlogP: 2.7833	Reactive groups: 0

Topological Properties
Globularity: 0.0538335	Sterimol/B1: 2.10812	Sterimol/B2: 3.80911	Sterimol/B3: 3.9168
Sterimol/B4: 8.20788	Sterimol/L: 16.4033

Surface and Volume Properties
Accessible surface: 544.733	Positive charged surface: 320.289	Negative charged surface: 224.445	Volume: 286.125
Hydrophobic surface: 459.909	Hydrophilic surface: 84.824

Pharmacophoric Properties
Hydrogen bond donors: 1	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.