MMsINC Database Search


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MMsINC code: MMs01060706

Type: Neutral
Formula: C₁₇H₁₇N₃OS

SMILES:

s1cccc1CNC1=NC=CN(C1=O)c1cc(cc(c1)C)C

InChI:

InChI=1/C17H17N3OS/c1-12-8-13(2)10-14(9-12)20-6-5-18-16(17(20)21)19-11-15-4-3-7-22-15/h3-10H,11H2,1-2H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.3216 kcal/mol

Physical Properties
Molecular Weight: 311.409 g/mol	logS: -4.45889	SlogP: 3.63744	Reactive groups: 0

Topological Properties
Globularity: 0.0825368	Sterimol/B1: 2.09929	Sterimol/B2: 2.96239	Sterimol/B3: 5.16818
Sterimol/B4: 7.6558	Sterimol/L: 16.9036

Surface and Volume Properties
Accessible surface: 579.302	Positive charged surface: 343.911	Negative charged surface: 235.392	Volume: 301.5
Hydrophobic surface: 514.258	Hydrophilic surface: 65.044

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.