MMsINC Database Search


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MMsINC code: MMs01533294

Type: Neutral
Formula: C₁₂H₉N₃S

SMILES:

s1c2c(nc1-c1ccc(nc1)N)cccc2

InChI:

InChI=1/C12H9N3S/c13-11-6-5-8(7-14-11)12-15-9-3-1-2-4-10(9)16-12/h1-7H,(H2,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.1377 kcal/mol

Physical Properties
Molecular Weight: 227.291 g/mol	logS: -3.52965	SlogP: 2.9405	Reactive groups: 0

Topological Properties
Globularity: 3.21773e-07	Sterimol/B1: 2.18221	Sterimol/B2: 2.18779	Sterimol/B3: 3.03032
Sterimol/B4: 4.82127	Sterimol/L: 14.7641

Surface and Volume Properties
Accessible surface: 430.788	Positive charged surface: 251.558	Negative charged surface: 179.23	Volume: 209.25
Hydrophobic surface: 314.489	Hydrophilic surface: 116.299

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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

MMs01533295
ENAMINE-ZINC04204326