MMsINC Database Search


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MMsINC code: MMs02759925

Type: Neutral
Formula: C₁₃H₉N₃S

SMILES:

S=C(N)c1nc2c(cc1)ccc1c2nccc1

InChI:

InChI=1/C13H9N3S/c14-13(17)10-6-5-9-4-3-8-2-1-7-15-11(8)12(9)16-10/h1-7H,(H2,14,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.2609 kcal/mol

Physical Properties
Molecular Weight: 239.302 g/mol	logS: -4.02039	SlogP: 2.4172	Reactive groups: 0

Topological Properties
Globularity: 9.36231e-08	Sterimol/B1: 2.33196	Sterimol/B2: 2.33404	Sterimol/B3: 3.34442
Sterimol/B4: 6.44485	Sterimol/L: 13.7029

Surface and Volume Properties
Accessible surface: 435.23	Positive charged surface: 230.084	Negative charged surface: 194.075	Volume: 218.125
Hydrophobic surface: 267.927	Hydrophilic surface: 167.303

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.