MMsINC Database Search


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MMsINC code: MMs02648081

Type: Neutral
Formula: C₁₇H₁₄N₄OS

SMILES:

S(Cc1nc2c(n1C)cccc2)C1=NC(=O)c2c(N1)cccc2

InChI:

InChI=1/C17H14N4OS/c1-21-14-9-5-4-8-13(14)18-15(21)10-23-17-19-12-7-3-2-6-11(12)16(22)20-17/h2-9H,10H2,1H3,(H,19,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.9835 kcal/mol

Physical Properties
Molecular Weight: 322.392 g/mol	logS: -5.15272	SlogP: 4.054	Reactive groups: 0

Topological Properties
Globularity: 0.0553853	Sterimol/B1: 2.1933	Sterimol/B2: 3.06536	Sterimol/B3: 4.98359
Sterimol/B4: 6.22199	Sterimol/L: 18.3444

Surface and Volume Properties
Accessible surface: 558.635	Positive charged surface: 324.981	Negative charged surface: 233.654	Volume: 295.125
Hydrophobic surface: 416.851	Hydrophilic surface: 141.784

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.