MMsINC Database Search


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MMsINC code: MMs01849979

Type: Neutral
Formula: C₁₇H₁₂F₂N₄

SMILES:

Fc1cc(ccc1)C1n2ncnc2NC(=C1)c1ccc(F)cc1

InChI:

InChI=1/C17H12F2N4/c18-13-6-4-11(5-7-13)15-9-16(12-2-1-3-14(19)8-12)23-17(22-15)20-10-21-23/h1-10,16H,(H,20,21,22)/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.0081 kcal/mol

Physical Properties
Molecular Weight: 310.307 g/mol	logS: -5.12156	SlogP: 3.7078	Reactive groups: 0

Topological Properties
Globularity: 0.13525	Sterimol/B1: 2.1955	Sterimol/B2: 3.44492	Sterimol/B3: 4.84551
Sterimol/B4: 8.17076	Sterimol/L: 14.0366

Surface and Volume Properties
Accessible surface: 519.088	Positive charged surface: 271.438	Negative charged surface: 247.649	Volume: 275.625
Hydrophobic surface: 413.829	Hydrophilic surface: 105.259

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.