MMsINC Database Search


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MMsINC code: MMs02552253

Type: Neutral
Formula: C₁₆H₁₃N₃O₃

SMILES:

O=C1N(Nc2cc(ccc2)C(O)=O)C(=Nc2c1cccc2)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.6191 kcal/mol

Physical Properties
Molecular Weight: 295.298 g/mol	logS: -3.58337	SlogP: 2.9176	Reactive groups: 0

Topological Properties
Globularity: 0.0709405	Sterimol/B1: 2.17159	Sterimol/B2: 3.2378	Sterimol/B3: 3.76358
Sterimol/B4: 7.00508	Sterimol/L: 16.4839

Surface and Volume Properties
Accessible surface: 509.253	Positive charged surface: 283.478	Negative charged surface: 225.775	Volume: 269.5
Hydrophobic surface: 354.974	Hydrophilic surface: 154.279

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs02552254
OAKWOOD-ZINC04298591