MMsINC Database Search


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MMsINC code: MMs02094455

Type: Neutral
Formula: C₁₇H₁₆N₄S

SMILES:

S(Cc1nc(nc(NC)c1)-c1ccncc1)c1ccccc1

InChI:

InChI=1/C17H16N4S/c1-18-16-11-14(12-22-15-5-3-2-4-6-15)20-17(21-16)13-7-9-19-10-8-13/h2-11H,12H2,1H3,(H,18,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.2266 kcal/mol

Physical Properties
Molecular Weight: 308.409 g/mol	logS: -4.7652	SlogP: 4.139	Reactive groups: 0

Topological Properties
Globularity: 0.0525704	Sterimol/B1: 2.41842	Sterimol/B2: 3.76783	Sterimol/B3: 3.97011
Sterimol/B4: 10.6676	Sterimol/L: 16.9681

Surface and Volume Properties
Accessible surface: 581.208	Positive charged surface: 386.108	Negative charged surface: 189.564	Volume: 299.375
Hydrophobic surface: 474.802	Hydrophilic surface: 106.406

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.