MMsINC Database Search


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MMsINC code: MMs02277706

Type: Neutral
Formula: C₁₆H₁₂N₄S

SMILES:

s1nc(-n2nc(cc2N)-c2ccccc2)c2c1cccc2

InChI:

InChI=1/C16H12N4S/c17-15-10-13(11-6-2-1-3-7-11)18-20(15)16-12-8-4-5-9-14(12)21-19-16/h1-10H,17H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.5422 kcal/mol

Physical Properties
Molecular Weight: 292.366 g/mol	logS: -4.8255	SlogP: 3.7312	Reactive groups: 0

Topological Properties
Globularity: 2.09031e-07	Sterimol/B1: 2.18444	Sterimol/B2: 2.18556	Sterimol/B3: 3.21941
Sterimol/B4: 7.49003	Sterimol/L: 15.0898

Surface and Volume Properties
Accessible surface: 506.099	Positive charged surface: 289.336	Negative charged surface: 211.445	Volume: 271
Hydrophobic surface: 423.566	Hydrophilic surface: 82.533

Pharmacophoric Properties
Hydrogen bond donors: 1	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.