MMsINC Database Search


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MMsINC code: MMs02142452

Type: Neutral
Formula: C₁₇H₁₃F₂N₃O

SMILES:

Fc1ccc(NC(=O)c2cnn(c2C)-c2ccc(F)cc2)cc1

InChI:

InChI=1/C17H13F2N3O/c1-11-16(17(23)21-14-6-2-12(18)3-7-14)10-20-22(11)15-8-4-13(19)5-9-15/h2-10H,1H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.3492 kcal/mol

Physical Properties
Molecular Weight: 313.307 g/mol	logS: -4.41213	SlogP: 3.71122	Reactive groups: 0

Topological Properties
Globularity: 0.0181534	Sterimol/B1: 2.17003	Sterimol/B2: 2.39377	Sterimol/B3: 3.36643
Sterimol/B4: 5.64457	Sterimol/L: 18.1056

Surface and Volume Properties
Accessible surface: 533.403	Positive charged surface: 271.173	Negative charged surface: 262.229	Volume: 279.625
Hydrophobic surface: 481.595	Hydrophilic surface: 51.808

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.