MMsINC Database Search


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MMsINC code: MMs03432714

Type: Neutral
Formula: C₁₉H₁₇N₃S

SMILES:

s1cccc1C(n1ccnc1)c1cn(cc1-c1ccccc1)C

InChI:

InChI=1/C19H17N3S/c1-21-12-16(15-6-3-2-4-7-15)17(13-21)19(18-8-5-11-23-18)22-10-9-20-14-22/h2-14,19H,1H3/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.5397 kcal/mol

Physical Properties
Molecular Weight: 319.432 g/mol	logS: -3.98919	SlogP: 5.0425	Reactive groups: 0

Topological Properties
Globularity: 0.444472	Sterimol/B1: 2.08079	Sterimol/B2: 3.39376	Sterimol/B3: 7.23216
Sterimol/B4: 9.08645	Sterimol/L: 12.9509

Surface and Volume Properties
Accessible surface: 556.056	Positive charged surface: 340.86	Negative charged surface: 215.196	Volume: 316.875
Hydrophobic surface: 501.036	Hydrophilic surface: 55.02

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.