MMsINC Database Search


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MMsINC code: MMs01401364

Type: Neutral
Formula: C₁₉H₁₆N₄S

SMILES:

s1c2nc(nc(NCc3ncccc3)c2cc1-c1ccccc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.6479 kcal/mol

Physical Properties
Molecular Weight: 332.431 g/mol	logS: -5.71054	SlogP: 4.94022	Reactive groups: 0

Topological Properties
Globularity: 0.0392497	Sterimol/B1: 2.23051	Sterimol/B2: 3.53431	Sterimol/B3: 3.73254
Sterimol/B4: 11.0684	Sterimol/L: 15.5047

Surface and Volume Properties
Accessible surface: 603.329	Positive charged surface: 350.257	Negative charged surface: 248.036	Volume: 318.625
Hydrophobic surface: 532.451	Hydrophilic surface: 70.878

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.