MMsINC Database Search


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MMsINC code: MMs03141148

Type: Neutral
Formula: C₁₅H₁₅N₃S

SMILES:

s1cccc1CNc1nc2c(n1CC=C)cccc2

InChI:

InChI=1/C15H15N3S/c1-2-9-18-14-8-4-3-7-13(14)17-15(18)16-11-12-6-5-10-19-12/h2-8,10H,1,9,11H2,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.3035 kcal/mol

Physical Properties
Molecular Weight: 269.372 g/mol	logS: -4.16759	SlogP: 4.4287	Reactive groups: 0

Topological Properties
Globularity: 0.057122	Sterimol/B1: 2.097	Sterimol/B2: 2.7078	Sterimol/B3: 4.42832
Sterimol/B4: 8.10856	Sterimol/L: 15.4867

Surface and Volume Properties
Accessible surface: 515.633	Positive charged surface: 283.282	Negative charged surface: 232.351	Volume: 265.375
Hydrophobic surface: 424.924	Hydrophilic surface: 90.709

Pharmacophoric Properties
Hydrogen bond donors: 1	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.