MMsINC Database Search


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MMsINC code: MMs00750967

Type: Neutral
Formula: C₁₇H₁₆FN₃S

SMILES:

S=C(Nc1ccccc1F)NCCc1c2c([nH]c1)cccc2

InChI:

InChI=1/C17H16FN3S/c18-14-6-2-4-8-16(14)21-17(22)19-10-9-12-11-20-15-7-3-1-5-13(12)15/h1-8,11,20H,9-10H2,(H2,19,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.3312 kcal/mol

Physical Properties
Molecular Weight: 313.4 g/mol	logS: -5.05908	SlogP: 3.83607	Reactive groups: 0

Topological Properties
Globularity: 0.0657614	Sterimol/B1: 2.5499	Sterimol/B2: 3.59069	Sterimol/B3: 3.93864
Sterimol/B4: 6.95126	Sterimol/L: 17.2339

Surface and Volume Properties
Accessible surface: 558.832	Positive charged surface: 311.011	Negative charged surface: 243.057	Volume: 293.625
Hydrophobic surface: 423.765	Hydrophilic surface: 135.067

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 1	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.