MMsINC Database Search


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MMsINC code: MMs02032890

Type: Neutral
Formula: C₁₉H₁₇N₅S

SMILES:

S(Cc1cccnc1)c1ncnc2n(ncc12)-c1ccc(cc1C)C

InChI:

InChI=1/C19H17N5S/c1-13-5-6-17(14(2)8-13)24-18-16(10-23-24)19(22-12-21-18)25-11-15-4-3-7-20-9-15/h3-10,12H,11H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.3843 kcal/mol

Physical Properties
Molecular Weight: 347.446 g/mol	logS: -5.52964	SlogP: 4.38604	Reactive groups: 0

Topological Properties
Globularity: 0.0291315	Sterimol/B1: 3.19078	Sterimol/B2: 3.38623	Sterimol/B3: 3.725
Sterimol/B4: 5.24542	Sterimol/L: 20.1918

Surface and Volume Properties
Accessible surface: 610.581	Positive charged surface: 408.138	Negative charged surface: 198.09	Volume: 330.5
Hydrophobic surface: 503.78	Hydrophilic surface: 106.801

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.