MMsINC Database Search


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MMsINC code: MMs03120290

Type: Ionized
Formula: C₁₆H₁₂N₃O₂-

SMILES:

O=C([O-])c1nc(n(n1)-c1ccc(cc1)C)-c1ccccc1

InChI:

InChI=1/C16H13N3O2/c1-11-7-9-13(10-8-11)19-15(12-5-3-2-4-6-12)17-14(18-19)16(20)21/h2-10H,1H3,(H,20,21)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.788 kcal/mol

Physical Properties
Molecular Weight: 278.291 g/mol	logS: -4.9225	SlogP: 1.60622	Reactive groups: 0

Topological Properties
Globularity: 0.0845736	Sterimol/B1: 2.94672	Sterimol/B2: 3.87114	Sterimol/B3: 4.64527
Sterimol/B4: 8.22322	Sterimol/L: 12.4876

Surface and Volume Properties
Accessible surface: 511.573	Positive charged surface: 258.35	Negative charged surface: 253.223	Volume: 262.875
Hydrophobic surface: 379.111	Hydrophilic surface: 132.462

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 2	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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Parent related molecule:

MMs03120289
PUBCHEM-ZINC04419236