MMsINC Database Search


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MMsINC code: MMs02146476

Type: Neutral
Formula: C₁₅H₁₀N₄S

SMILES:

s1c2c(ncnc2Nc2ccccc2)c2cccnc12

InChI:

InChI=1/C15H10N4S/c1-2-5-10(6-3-1)19-14-13-12(17-9-18-14)11-7-4-8-16-15(11)20-13/h1-9H,(H,17,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.6837 kcal/mol

Physical Properties
Molecular Weight: 278.339 g/mol	logS: -5.04159	SlogP: 3.9831	Reactive groups: 0

Topological Properties
Globularity: 0.0135899	Sterimol/B1: 2.59771	Sterimol/B2: 2.73999	Sterimol/B3: 4.23109
Sterimol/B4: 4.52471	Sterimol/L: 16.0335

Surface and Volume Properties
Accessible surface: 480.999	Positive charged surface: 283.678	Negative charged surface: 192.492	Volume: 253.375
Hydrophobic surface: 383.276	Hydrophilic surface: 97.723

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.