MMsINC Database Search


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MMsINC code: MMs01978608

Type: Neutral
Formula: C₁₈H₁₇N₅S

SMILES:

s1cccc1CNc1ncnc2n(ncc12)-c1ccc(cc1C)C

InChI:

InChI=1/C18H17N5S/c1-12-5-6-16(13(2)8-12)23-18-15(10-22-23)17(20-11-21-18)19-9-14-4-3-7-24-14/h3-8,10-11H,9H2,1-2H3,(H,19,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.6009 kcal/mol

Physical Properties
Molecular Weight: 335.435 g/mol	logS: -5.36951	SlogP: 4.37234	Reactive groups: 0

Topological Properties
Globularity: 0.031119	Sterimol/B1: 3.32761	Sterimol/B2: 3.6803	Sterimol/B3: 4.64462
Sterimol/B4: 4.89816	Sterimol/L: 19.0072

Surface and Volume Properties
Accessible surface: 599.484	Positive charged surface: 361.32	Negative charged surface: 233.811	Volume: 319.625
Hydrophobic surface: 519.923	Hydrophilic surface: 79.561

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.