MMsINC Database Search


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MMsINC code: MMs02994494

Type: Neutral
Formula: C₁₈H₁₈N₄S

SMILES:

S(Cc1nc(nc(NCc2ccccc2)c1)-c1ccncc1)C

InChI:

InChI=1/C18H18N4S/c1-23-13-16-11-17(20-12-14-5-3-2-4-6-14)22-18(21-16)15-7-9-19-10-8-15/h2-11H,12-13H2,1H3,(H,20,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.2868 kcal/mol

Physical Properties
Molecular Weight: 322.436 g/mol	logS: -4.70924	SlogP: 4.5465	Reactive groups: 0

Topological Properties
Globularity: 0.0545149	Sterimol/B1: 2.04593	Sterimol/B2: 3.19711	Sterimol/B3: 4.19764
Sterimol/B4: 12.0184	Sterimol/L: 16.6453

Surface and Volume Properties
Accessible surface: 614.707	Positive charged surface: 396.605	Negative charged surface: 212.422	Volume: 317.625
Hydrophobic surface: 505.901	Hydrophilic surface: 108.806

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.