MMsINC Database Search


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MMsINC code: MMs03013037

Type: Neutral
Formula: C₁₈H₁₄N₄S

SMILES:

s1c2ncnc(NCc3ccncc3)c2cc1-c1ccccc1

InChI:

InChI=1/C18H14N4S/c1-2-4-14(5-3-1)16-10-15-17(21-12-22-18(15)23-16)20-11-13-6-8-19-9-7-13/h1-10,12H,11H2,(H,20,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.999 kcal/mol

Physical Properties
Molecular Weight: 318.404 g/mol	logS: -5.56533	SlogP: 4.6318	Reactive groups: 0

Topological Properties
Globularity: 0.0460506	Sterimol/B1: 2.89284	Sterimol/B2: 3.62207	Sterimol/B3: 3.62303
Sterimol/B4: 8.80687	Sterimol/L: 15.3841

Surface and Volume Properties
Accessible surface: 572.721	Positive charged surface: 345.875	Negative charged surface: 220.956	Volume: 301
Hydrophobic surface: 467.242	Hydrophilic surface: 105.479

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.