MMsINC Database Search


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MMsINC code: MMs00596468

Type: Neutral
Formula: C₁₆H₁₃F₂N₅

SMILES:

Fc1ccccc1C1n2nnnc2NC(C1)c1ccc(F)cc1

InChI:

InChI=1/C16H13F2N5/c17-11-7-5-10(6-8-11)14-9-15(12-3-1-2-4-13(12)18)23-16(19-14)20-21-22-23/h1-8,14-15H,9H2,(H,19,20,22)/t14-,15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.5946 kcal/mol

Physical Properties
Molecular Weight: 313.311 g/mol	logS: -4.10404	SlogP: 3.2886	Reactive groups: 0

Topological Properties
Globularity: 0.194186	Sterimol/B1: 3.38525	Sterimol/B2: 4.65479	Sterimol/B3: 4.73674
Sterimol/B4: 4.90521	Sterimol/L: 13.6297

Surface and Volume Properties
Accessible surface: 496.86	Positive charged surface: 225.826	Negative charged surface: 237.057	Volume: 270.625
Hydrophobic surface: 419.614	Hydrophilic surface: 77.246

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.