MMsINC Database Search


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MMsINC code: MMs01360792

Type: Neutral
Formula: C₁₉H₁₀N₆OS

SMILES:

s1cccc1-c1nc2c(cccc2)c(c1)C(=O)Nc1[nH]c(C#N)c(n1)C#N

InChI:

InChI=1/C19H10N6OS/c20-9-15-16(10-21)24-19(23-15)25-18(26)12-8-14(17-6-3-7-27-17)22-13-5-2-1-4-11(12)13/h1-8H,(H2,23,24,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.8468 kcal/mol

Physical Properties
Molecular Weight: 370.396 g/mol	logS: -6.1748	SlogP: 3.68207	Reactive groups: 0

Topological Properties
Globularity: 0.000418044	Sterimol/B1: 2.17703	Sterimol/B2: 2.28293	Sterimol/B3: 2.46922
Sterimol/B4: 10.7188	Sterimol/L: 17.2156

Surface and Volume Properties
Accessible surface: 608.864	Positive charged surface: 273.195	Negative charged surface: 330.134	Volume: 327.75
Hydrophobic surface: 347.689	Hydrophilic surface: 261.175

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 6	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.