MMsINC Database Search


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MMsINC code: MMs00612517

Type: Neutral
Formula: C₁₇H₁₅N₅OS

SMILES:

s1cccc1CNc1ncnc2n(ncc12)-c1ccc(OC)cc1

InChI:

InChI=1/C17H15N5OS/c1-23-13-6-4-12(5-7-13)22-17-15(10-21-22)16(19-11-20-17)18-9-14-3-2-8-24-14/h2-8,10-11H,9H2,1H3,(H,18,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.1518 kcal/mol

Physical Properties
Molecular Weight: 337.407 g/mol	logS: -4.7855	SlogP: 3.7641	Reactive groups: 0

Topological Properties
Globularity: 0.0210195	Sterimol/B1: 3.52148	Sterimol/B2: 3.66934	Sterimol/B3: 4.24102
Sterimol/B4: 4.82104	Sterimol/L: 20.1254

Surface and Volume Properties
Accessible surface: 592.226	Positive charged surface: 376.174	Negative charged surface: 210.001	Volume: 310.75
Hydrophobic surface: 499.484	Hydrophilic surface: 92.742

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.