MMsINC Database Search


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MMsINC code: MMs01264251

Type: Neutral
Formula: C₁₅H₁₄FN₃S

SMILES:

s1c2ncnc(NCc3ccc(F)cc3)c2c(C)c1C

InChI:

InChI=1/C15H14FN3S/c1-9-10(2)20-15-13(9)14(18-8-19-15)17-7-11-3-5-12(16)6-4-11/h3-6,8H,7H2,1-2H3,(H,17,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.6763 kcal/mol

Physical Properties
Molecular Weight: 287.362 g/mol	logS: -5.19713	SlogP: 4.32574	Reactive groups: 0

Topological Properties
Globularity: 0.0816903	Sterimol/B1: 2.83382	Sterimol/B2: 3.58374	Sterimol/B3: 3.70832
Sterimol/B4: 7.71819	Sterimol/L: 14.2433

Surface and Volume Properties
Accessible surface: 508.526	Positive charged surface: 284.151	Negative charged surface: 218.995	Volume: 264.375
Hydrophobic surface: 426.315	Hydrophilic surface: 82.211

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.