MMsINC Database Search


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MMsINC code: MMs02538623

Type: Neutral
Formula: C₁₄H₁₃N₃OS

SMILES:

s1cccc1CC(=O)NCc1nc2n(c1)C=CC=C2

InChI:

InChI=1/C14H13N3OS/c18-14(8-12-4-3-7-19-12)15-9-11-10-17-6-2-1-5-13(17)16-11/h1-7,10H,8-9H2,(H,15,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.3883 kcal/mol

Physical Properties
Molecular Weight: 271.344 g/mol	logS: -2.55081	SlogP: 2.56737	Reactive groups: 0

Topological Properties
Globularity: 0.0346098	Sterimol/B1: 2.75938	Sterimol/B2: 3.21085	Sterimol/B3: 3.86172
Sterimol/B4: 4.66969	Sterimol/L: 17.421

Surface and Volume Properties
Accessible surface: 522.174	Positive charged surface: 282.528	Negative charged surface: 239.646	Volume: 252.25
Hydrophobic surface: 437.518	Hydrophilic surface: 84.656

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.