MMsINC Database Search


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MMsINC code: MMs00088547

Type: Neutral
Formula: C₁₅H₁₃N₃S

SMILES:

s1cc(nc1Nc1ccc(cc1)C)-c1ncccc1

InChI:

InChI=1/C15H13N3S/c1-11-5-7-12(8-6-11)17-15-18-14(10-19-15)13-4-2-3-9-16-13/h2-10H,1H3,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.5591 kcal/mol

Physical Properties
Molecular Weight: 267.356 g/mol	logS: -4.05633	SlogP: 4.25712	Reactive groups: 0

Topological Properties
Globularity: 0.0136434	Sterimol/B1: 2.68182	Sterimol/B2: 2.73337	Sterimol/B3: 3.37163
Sterimol/B4: 4.63179	Sterimol/L: 17.2597

Surface and Volume Properties
Accessible surface: 508.894	Positive charged surface: 300.695	Negative charged surface: 208.199	Volume: 257.625
Hydrophobic surface: 454.339	Hydrophilic surface: 54.555

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.