MMsINC Database Search


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MMsINC code: MMs00625554

Type: Neutral
Formula: C₁₇H₁₅N₅S

SMILES:

s1cccc1CNc1ncnc2n(ncc12)-c1cc(ccc1)C

InChI:

InChI=1/C17H15N5S/c1-12-4-2-5-13(8-12)22-17-15(10-21-22)16(19-11-20-17)18-9-14-6-3-7-23-14/h2-8,10-11H,9H2,1H3,(H,18,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.3113 kcal/mol

Physical Properties
Molecular Weight: 321.408 g/mol	logS: -5.20904	SlogP: 4.06392	Reactive groups: 0

Topological Properties
Globularity: 0.0260854	Sterimol/B1: 2.43813	Sterimol/B2: 2.84064	Sterimol/B3: 4.28139
Sterimol/B4: 7.05452	Sterimol/L: 18.3267

Surface and Volume Properties
Accessible surface: 577.91	Positive charged surface: 339.739	Negative charged surface: 232.636	Volume: 303.625
Hydrophobic surface: 494.776	Hydrophilic surface: 83.134

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.