MMsINC Database Search


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MMsINC code: MMs02610583

Type: Neutral
Formula: C₁₇H₁₃F₃N₄O

SMILES:

FC(F)(F)Oc1ccc(Nc2nc(nc(c2)-c2cccnc2)C)cc1

InChI:

InChI=1/C17H13F3N4O/c1-11-22-15(12-3-2-8-21-10-12)9-16(23-11)24-13-4-6-14(7-5-13)25-17(18,19)20/h2-10H,1H3,(H,22,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.8641 kcal/mol

Physical Properties
Molecular Weight: 346.312 g/mol	logS: -4.53798	SlogP: 4.90912	Reactive groups: 0

Topological Properties
Globularity: 0.0183429	Sterimol/B1: 1.969	Sterimol/B2: 2.67343	Sterimol/B3: 3.45646
Sterimol/B4: 7.17654	Sterimol/L: 18.8385

Surface and Volume Properties
Accessible surface: 564.449	Positive charged surface: 304.45	Negative charged surface: 255.341	Volume: 296
Hydrophobic surface: 380.321	Hydrophilic surface: 184.128

Pharmacophoric Properties
Hydrogen bond donors: 1	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: no related molecules available.