MMsINC Database Search


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MMsINC code: MMs02138764

Type: Neutral
Formula: C₁₆H₁₃N₃O₃

SMILES:

o1cccc1\C=N\NC(=O)c1c(noc1C)-c1ccccc1

InChI:

InChI=1/C16H13N3O3/c1-11-14(15(19-22-11)12-6-3-2-4-7-12)16(20)18-17-10-13-8-5-9-21-13/h2-10H,1H3,(H,18,20)/b17-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.8156 kcal/mol

Physical Properties
Molecular Weight: 295.298 g/mol	logS: -4.64464	SlogP: 3.00692	Reactive groups: 0

Topological Properties
Globularity: 0.0549468	Sterimol/B1: 2.29379	Sterimol/B2: 3.52558	Sterimol/B3: 3.56122
Sterimol/B4: 10.1847	Sterimol/L: 15.4305

Surface and Volume Properties
Accessible surface: 550.958	Positive charged surface: 269.052	Negative charged surface: 281.906	Volume: 274.5
Hydrophobic surface: 442.863	Hydrophilic surface: 108.095

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.