MMsINC Database Search


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MMsINC code: MMs01558357

Type: Neutral
Formula: C₂₀H₁₈N₆S

SMILES:

s1cccc1-n1nc(-c2ccccc2)c(c1)\C=N\Nc1nc(cc(n1)C)C

InChI:

InChI=1/C20H18N6S/c1-14-11-15(2)23-20(22-14)24-21-12-17-13-26(18-9-6-10-27-18)25-19(17)16-7-4-3-5-8-16/h3-13H,1-2H3,(H,22,23,24)/b21-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.1609 kcal/mol

Physical Properties
Molecular Weight: 374.472 g/mol	logS: -5.65239	SlogP: 4.45364	Reactive groups: 0

Topological Properties
Globularity: 0.0190755	Sterimol/B1: 2.7352	Sterimol/B2: 3.27905	Sterimol/B3: 5.21401
Sterimol/B4: 9.90373	Sterimol/L: 16.3551

Surface and Volume Properties
Accessible surface: 680.214	Positive charged surface: 373.506	Negative charged surface: 306.708	Volume: 360.875
Hydrophobic surface: 573.254	Hydrophilic surface: 106.96

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.