MMsINC Database Search


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MMsINC code: MMs03149497

Type: Neutral
Formula: C₁₄H₁₃N₃S

SMILES:

s1cccc1\C=N\c1nc2c(n1CC)cccc2

InChI:

InChI=1/C14H13N3S/c1-2-17-13-8-4-3-7-12(13)16-14(17)15-10-11-6-5-9-18-11/h3-10H,2H2,1H3/b15-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.8252 kcal/mol

Physical Properties
Molecular Weight: 255.345 g/mol	logS: -4.35895	SlogP: 4.1347	Reactive groups: 0

Topological Properties
Globularity: 0.0217347	Sterimol/B1: 2.08004	Sterimol/B2: 2.55643	Sterimol/B3: 3.41813
Sterimol/B4: 7.72871	Sterimol/L: 15.3171

Surface and Volume Properties
Accessible surface: 489.315	Positive charged surface: 272.318	Negative charged surface: 216.996	Volume: 248.375
Hydrophobic surface: 420.558	Hydrophilic surface: 68.757

Pharmacophoric Properties
Hydrogen bond donors: 0	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.