MMsINC Database Search


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MMsINC code: MMs01360146

Type: Neutral
Formula: C₁₆H₁₄N₄O₂

SMILES:

O=C(Nc1ccc(NC(=O)C)cc1)c1cc2nc[nH]c2cc1

InChI:

InChI=1/C16H14N4O2/c1-10(21)19-12-3-5-13(6-4-12)20-16(22)11-2-7-14-15(8-11)18-9-17-14/h2-9H,1H3,(H,17,18)(H,19,21)(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.702 kcal/mol

Physical Properties
Molecular Weight: 294.314 g/mol	logS: -3.98402	SlogP: 2.7736	Reactive groups: 0

Topological Properties
Globularity: 0.0122083	Sterimol/B1: 2.68359	Sterimol/B2: 2.85856	Sterimol/B3: 2.96013
Sterimol/B4: 4.80112	Sterimol/L: 18.8269

Surface and Volume Properties
Accessible surface: 526.714	Positive charged surface: 329.786	Negative charged surface: 196.928	Volume: 272.875
Hydrophobic surface: 384.649	Hydrophilic surface: 142.065

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	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.