MMsINC Database Search


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MMsINC code: MMs01699610

Type: Neutral
Formula: C₁₇H₁₂N₄O₂S

SMILES:

s1cc(nc1NC(=O)COc1ccc(cc1)C#N)-c1ncccc1

InChI:

InChI=1/C17H12N4O2S/c18-9-12-4-6-13(7-5-12)23-10-16(22)21-17-20-15(11-24-17)14-3-1-2-8-19-14/h1-8,11H,10H2,(H,20,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.5445 kcal/mol

Physical Properties
Molecular Weight: 336.375 g/mol	logS: -4.35983	SlogP: 3.09428	Reactive groups: 0

Topological Properties
Globularity: 0.00150245	Sterimol/B1: 2.37422	Sterimol/B2: 2.37589	Sterimol/B3: 2.55078
Sterimol/B4: 6.20196	Sterimol/L: 21.6362

Surface and Volume Properties
Accessible surface: 594.782	Positive charged surface: 329.215	Negative charged surface: 265.567	Volume: 304
Hydrophobic surface: 424.967	Hydrophilic surface: 169.815

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.