MMsINC Database Search


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MMsINC code: MMs03085953

Type: Neutral
Formula: C₁₇H₁₆FN₃

SMILES:

Fc1c2c(cccc2)c(cc1)-c1nc(nc(c1)C(C)C)N

InChI:

InChI=1/C17H16FN3/c1-10(2)15-9-16(21-17(19)20-15)13-7-8-14(18)12-6-4-3-5-11(12)13/h3-10H,1-2H3,(H2,19,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.3287 kcal/mol

Physical Properties
Molecular Weight: 281.334 g/mol	logS: -5.89533	SlogP: 4.1415	Reactive groups: 0

Topological Properties
Globularity: 0.116966	Sterimol/B1: 2.00637	Sterimol/B2: 5.12423	Sterimol/B3: 5.30594
Sterimol/B4: 5.36821	Sterimol/L: 13.4402

Surface and Volume Properties
Accessible surface: 510.547	Positive charged surface: 306.282	Negative charged surface: 191.262	Volume: 272.25
Hydrophobic surface: 374.994	Hydrophilic surface: 135.553

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.