MMsINC Database Search


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MMsINC code: MMs00583043

Type: Neutral
Formula: C₁₈H₁₅N₅S

SMILES:

s1cccc1-c1nnc(-n2nc(C)c(-c3ccccc3)c2N)cc1

InChI:

InChI=1/C18H15N5S/c1-12-17(13-6-3-2-4-7-13)18(19)23(22-12)16-10-9-14(20-21-16)15-8-5-11-24-15/h2-11H,19H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.418 kcal/mol

Physical Properties
Molecular Weight: 333.419 g/mol	logS: -5.37437	SlogP: 3.94842	Reactive groups: 0

Topological Properties
Globularity: 0.0262654	Sterimol/B1: 2.47133	Sterimol/B2: 2.54738	Sterimol/B3: 4.14212
Sterimol/B4: 6.95313	Sterimol/L: 18.9301

Surface and Volume Properties
Accessible surface: 582.982	Positive charged surface: 292.898	Negative charged surface: 290.085	Volume: 315.75
Hydrophobic surface: 490.006	Hydrophilic surface: 92.976

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.