MMsINC Database Search


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MMsINC code: MMs00328614

Type: Neutral
Formula: C₂₀H₁₆N₆OS

SMILES:

S1c2n(N=C1\C=C\c1ccccc1OC)c(nn2)Cn1c2c(nc1)cccc2

InChI:

InChI=1/C20H16N6OS/c1-27-17-9-5-2-6-14(17)10-11-19-24-26-18(22-23-20(26)28-19)12-25-13-21-15-7-3-4-8-16(15)25/h2-11,13H,12H2,1H3/b11-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.67 kcal/mol

Physical Properties
Molecular Weight: 388.455 g/mol	logS: -5.88519	SlogP: 3.9318	Reactive groups: 0

Topological Properties
Globularity: 0.0460468	Sterimol/B1: 2.85854	Sterimol/B2: 2.89642	Sterimol/B3: 5.12512
Sterimol/B4: 7.00257	Sterimol/L: 19.0227

Surface and Volume Properties
Accessible surface: 650.806	Positive charged surface: 371.609	Negative charged surface: 279.197	Volume: 354.5
Hydrophobic surface: 534.931	Hydrophilic surface: 115.875

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	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.