MMsINC Database Search


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MMsINC code: MMs01644956

Type: Neutral
Formula: C₁₆H₁₃N₅OS

SMILES:

S(CN1N=Nc2c(cccc2)C1=O)c1[nH]c2c(n1)cc(cc2)C

InChI:

InChI=1/C16H13N5OS/c1-10-6-7-13-14(8-10)18-16(17-13)23-9-21-15(22)11-4-2-3-5-12(11)19-20-21/h2-8H,9H2,1H3,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.8728 kcal/mol

Physical Properties
Molecular Weight: 323.38 g/mol	logS: -5.77132	SlogP: 4.07562	Reactive groups: 0

Topological Properties
Globularity: 0.0734732	Sterimol/B1: 2.64517	Sterimol/B2: 2.8279	Sterimol/B3: 4.53693
Sterimol/B4: 7.61965	Sterimol/L: 15.6479

Surface and Volume Properties
Accessible surface: 545.994	Positive charged surface: 298.798	Negative charged surface: 247.196	Volume: 288.375
Hydrophobic surface: 419.414	Hydrophilic surface: 126.58

Pharmacophoric Properties
Hydrogen bond donors: 2	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.