MMsINC Database Search


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MMsINC code: MMs02032891

Type: Neutral
Formula: C₁₉H₁₇N₅S

SMILES:

S(Cc1ncccc1)c1ncnc2n(ncc12)-c1ccc(cc1C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.5715 kcal/mol

Physical Properties
Molecular Weight: 347.446 g/mol	logS: -5.68256	SlogP: 4.38604	Reactive groups: 0

Topological Properties
Globularity: 0.0298974	Sterimol/B1: 3.27866	Sterimol/B2: 3.73555	Sterimol/B3: 3.76605
Sterimol/B4: 5.24366	Sterimol/L: 20.1966

Surface and Volume Properties
Accessible surface: 613.724	Positive charged surface: 399.136	Negative charged surface: 210.235	Volume: 333.125
Hydrophobic surface: 509.715	Hydrophilic surface: 104.009

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.