MMsINC Database Search


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MMsINC code: MMs02111827

Type: Neutral
Formula: C₁₆H₁₄N₄O₂

SMILES:

O(C)c1ccc(NC(=O)c2ccc(nc2)-n2nccc2)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.4871 kcal/mol

Physical Properties
Molecular Weight: 294.314 g/mol	logS: -2.61228	SlogP: 2.5282	Reactive groups: 0

Topological Properties
Globularity: 0.0105242	Sterimol/B1: 2.51217	Sterimol/B2: 3.00787	Sterimol/B3: 3.11759
Sterimol/B4: 4.90362	Sterimol/L: 19.5101

Surface and Volume Properties
Accessible surface: 544.03	Positive charged surface: 355.091	Negative charged surface: 188.939	Volume: 275.625
Hydrophobic surface: 442.871	Hydrophilic surface: 101.159

Pharmacophoric Properties
Hydrogen bond donors: 1	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.