MMsINC Database Search


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MMsINC code: MMs00073067

Type: Neutral
Formula: C₁₇H₁₅N₅OS

SMILES:

s1cc(nc1Nc1ccc(OC)cc1)-c1n2C=CC=Nc2nc1C

InChI:

InChI=1/C17H15N5OS/c1-11-15(22-9-3-8-18-16(22)19-11)14-10-24-17(21-14)20-12-4-6-13(23-2)7-5-12/h3-10H,1-2H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.4292 kcal/mol

Physical Properties
Molecular Weight: 337.407 g/mol	logS: -4.88254	SlogP: 4.25382	Reactive groups: 0

Topological Properties
Globularity: 0.0357141	Sterimol/B1: 2.08357	Sterimol/B2: 2.26132	Sterimol/B3: 4.44812
Sterimol/B4: 7.70269	Sterimol/L: 18.5208

Surface and Volume Properties
Accessible surface: 568.968	Positive charged surface: 356.826	Negative charged surface: 212.142	Volume: 306.625
Hydrophobic surface: 440.123	Hydrophilic surface: 128.845

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.