MMsINC Database Search


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MMsINC code: MMs02814628

Type: Neutral
Formula: C₁₉H₁₆N₄S

SMILES:

S(Cc1cc2c(nc(nc2N)N)cc1)c1cc2c(cc1)cccc2

InChI:

InChI=1/C19H16N4S/c20-18-16-9-12(5-8-17(16)22-19(21)23-18)11-24-15-7-6-13-3-1-2-4-14(13)10-15/h1-10H,11H2,(H4,20,21,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.4952 kcal/mol

Physical Properties
Molecular Weight: 332.431 g/mol	logS: -7.15636	SlogP: 4.5061	Reactive groups: 0

Topological Properties
Globularity: 0.0521606	Sterimol/B1: 3.90202	Sterimol/B2: 4.33799	Sterimol/B3: 4.45653
Sterimol/B4: 4.8169	Sterimol/L: 19.5828

Surface and Volume Properties
Accessible surface: 591.69	Positive charged surface: 333.76	Negative charged surface: 240.889	Volume: 313.25
Hydrophobic surface: 369.966	Hydrophilic surface: 221.724

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.