MMsINC Database Search


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MMsINC code: MMs01748558

Type: Neutral
Formula: C₁₈H₁₅N₅S

SMILES:

S(Cc1ccc(cc1)C#N)c1nnc(n1CC=C)-c1cccnc1

InChI:

InChI=1/C18H15N5S/c1-2-10-23-17(16-4-3-9-20-12-16)21-22-18(23)24-13-15-7-5-14(11-19)6-8-15/h2-9,12H,1,10,13H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.715 kcal/mol

Physical Properties
Molecular Weight: 333.419 g/mol	logS: -5.54311	SlogP: 4.22288	Reactive groups: 0

Topological Properties
Globularity: 0.0402369	Sterimol/B1: 2.25892	Sterimol/B2: 3.48999	Sterimol/B3: 3.60743
Sterimol/B4: 7.84581	Sterimol/L: 20.0084

Surface and Volume Properties
Accessible surface: 599.465	Positive charged surface: 350.348	Negative charged surface: 249.118	Volume: 319.375
Hydrophobic surface: 387.467	Hydrophilic surface: 211.998

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.