MMsINC Database Search


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MMsINC code: MMs02800155

Type: Neutral
Formula: C₁₉H₁₆N₄S

SMILES:

s1nc(c2ncnc(N(Cc3ccccc3)C)c12)-c1ccccc1

InChI:

InChI=1/C19H16N4S/c1-23(12-14-8-4-2-5-9-14)19-18-17(20-13-21-19)16(22-24-18)15-10-6-3-7-11-15/h2-11,13H,12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.312 kcal/mol

Physical Properties
Molecular Weight: 332.431 g/mol	logS: -5.20642	SlogP: 4.6561	Reactive groups: 0

Topological Properties
Globularity: 0.0404487	Sterimol/B1: 2.62025	Sterimol/B2: 2.68718	Sterimol/B3: 4.47066
Sterimol/B4: 5.82044	Sterimol/L: 18.7438

Surface and Volume Properties
Accessible surface: 573.505	Positive charged surface: 382.107	Negative charged surface: 191.399	Volume: 319
Hydrophobic surface: 494.734	Hydrophilic surface: 78.771

Pharmacophoric Properties
Hydrogen bond donors: 0	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.