MMsINC Database Search


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MMsINC code: MMs02817388

Type: Neutral
Formula: C₁₄H₁₅N₃S

SMILES:

S=C(Nc1ccccc1C)Nc1ncc(cc1)C

InChI:

InChI=1/C14H15N3S/c1-10-7-8-13(15-9-10)17-14(18)16-12-6-4-3-5-11(12)2/h3-9H,1-2H3,(H2,15,16,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.842 kcal/mol

Physical Properties
Molecular Weight: 257.361 g/mol	logS: -3.84275	SlogP: 3.50734	Reactive groups: 0

Topological Properties
Globularity: 0.0298558	Sterimol/B1: 2.58065	Sterimol/B2: 3.32462	Sterimol/B3: 3.78325
Sterimol/B4: 4.93757	Sterimol/L: 15.3555

Surface and Volume Properties
Accessible surface: 490.22	Positive charged surface: 301.909	Negative charged surface: 188.311	Volume: 252.875
Hydrophobic surface: 404.708	Hydrophilic surface: 85.512

Pharmacophoric Properties
Hydrogen bond donors: 2	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.