MMsINC Database Search


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MMsINC code: MMs01266533

Type: Neutral
Formula: C₁₃H₁₀FN₃S

SMILES:

s1c2ncnc(NCc3ccccc3F)c2cc1

InChI:

InChI=1/C13H10FN3S/c14-11-4-2-1-3-9(11)7-15-12-10-5-6-18-13(10)17-8-16-12/h1-6,8H,7H2,(H,15,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.5535 kcal/mol

Physical Properties
Molecular Weight: 259.308 g/mol	logS: -4.72327	SlogP: 3.7089	Reactive groups: 0

Topological Properties
Globularity: 0.0889502	Sterimol/B1: 2.40863	Sterimol/B2: 4.85869	Sterimol/B3: 4.9125
Sterimol/B4: 5.01243	Sterimol/L: 14.2906

Surface and Volume Properties
Accessible surface: 464.6	Positive charged surface: 239.875	Negative charged surface: 219.594	Volume: 230.875
Hydrophobic surface: 377.628	Hydrophilic surface: 86.972

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.