MMsINC Database Search


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MMsINC code: MMs00854868

Type: Neutral
Formula: C₁₇H₁₆FN₅

SMILES:

Fc1ccc(cc1)C1Nc2n(nc(n2)N)C(C1)c1ccccc1

InChI:

InChI=1/C17H16FN5/c18-13-8-6-11(7-9-13)14-10-15(12-4-2-1-3-5-12)23-17(20-14)21-16(19)22-23/h1-9,14-15H,10H2,(H3,19,20,21,22)/t14-,15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.5149 kcal/mol

Physical Properties
Molecular Weight: 309.348 g/mol	logS: -4.7796	SlogP: 3.3367	Reactive groups: 0

Topological Properties
Globularity: 0.243664	Sterimol/B1: 2.43752	Sterimol/B2: 3.5201	Sterimol/B3: 4.58715
Sterimol/B4: 8.33112	Sterimol/L: 13.5231

Surface and Volume Properties
Accessible surface: 529.019	Positive charged surface: 310.46	Negative charged surface: 218.559	Volume: 284.875
Hydrophobic surface: 382.555	Hydrophilic surface: 146.464

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