MMsINC Database Search


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MMsINC code: MMs02609686

Type: Neutral
Formula: C₁₇H₁₂F₃N₃O₂

SMILES:

FC(F)(F)c1oc(nc1C(=O)NCc1cccnc1)-c1ccccc1

InChI:

InChI=1/C17H12F3N3O2/c18-17(19,20)14-13(15(24)22-10-11-5-4-8-21-9-11)23-16(25-14)12-6-2-1-3-7-12/h1-9H,10H2,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.3618 kcal/mol

Physical Properties
Molecular Weight: 347.296 g/mol	logS: -4.90335	SlogP: 4.2633	Reactive groups: 0

Topological Properties
Globularity: 0.0418603	Sterimol/B1: 2.79262	Sterimol/B2: 3.51169	Sterimol/B3: 3.7257
Sterimol/B4: 8.76192	Sterimol/L: 15.7338

Surface and Volume Properties
Accessible surface: 580.089	Positive charged surface: 307.291	Negative charged surface: 272.799	Volume: 292
Hydrophobic surface: 401.402	Hydrophilic surface: 178.687

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.