MMsINC Database Search


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MMsINC code: MMs01747667

Type: Neutral
Formula: C₁₇H₁₅N₅S

SMILES:

S(Cc1ccc(cc1)C#N)c1nnc(n1CC)-c1ncccc1

InChI:

InChI=1/C17H15N5S/c1-2-22-16(15-5-3-4-10-19-15)20-21-17(22)23-12-14-8-6-13(11-18)7-9-14/h3-10H,2,12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.4796 kcal/mol

Physical Properties
Molecular Weight: 321.408 g/mol	logS: -5.34289	SlogP: 4.05678	Reactive groups: 0

Topological Properties
Globularity: 0.0409141	Sterimol/B1: 2.50633	Sterimol/B2: 3.08132	Sterimol/B3: 4.14258
Sterimol/B4: 6.58925	Sterimol/L: 20.0258

Surface and Volume Properties
Accessible surface: 577.466	Positive charged surface: 335.396	Negative charged surface: 242.07	Volume: 308.25
Hydrophobic surface: 405.243	Hydrophilic surface: 172.223

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.