MMsINC Database Search


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MMsINC code: MMs00193513

Type: Neutral
Formula: C₁₉H₁₈N₄OS

SMILES:

s1cc(nc1Nc1ccccc1OC)-c1n2c(nc1C)C=C(C=C2)C

InChI:

InChI=1/C19H18N4OS/c1-12-8-9-23-17(10-12)20-13(2)18(23)15-11-25-19(22-15)21-14-6-4-5-7-16(14)24-3/h4-11H,1-3H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.0346 kcal/mol

Physical Properties
Molecular Weight: 350.446 g/mol	logS: -4.76556	SlogP: 4.95482	Reactive groups: 0

Topological Properties
Globularity: 0.0142259	Sterimol/B1: 2.80354	Sterimol/B2: 2.94275	Sterimol/B3: 4.21485
Sterimol/B4: 6.43076	Sterimol/L: 18.1083

Surface and Volume Properties
Accessible surface: 612.742	Positive charged surface: 372.984	Negative charged surface: 239.758	Volume: 332.875
Hydrophobic surface: 551.019	Hydrophilic surface: 61.723

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.