MMsINC Database Search


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MMsINC code: MMs02279555

Type: Neutral
Formula: C₁₆H₁₃N₃O₃

SMILES:

Oc1ccccc1C(=O)NN1C(=Nc2c(cccc2)C1=O)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.7575 kcal/mol

Physical Properties
Molecular Weight: 295.298 g/mol	logS: -3.78326	SlogP: 2.2429	Reactive groups: 0

Topological Properties
Globularity: 0.0635272	Sterimol/B1: 2.27425	Sterimol/B2: 3.15294	Sterimol/B3: 4.09243
Sterimol/B4: 6.79079	Sterimol/L: 16.3859

Surface and Volume Properties
Accessible surface: 510.857	Positive charged surface: 284.079	Negative charged surface: 226.778	Volume: 268.375
Hydrophobic surface: 395.403	Hydrophilic surface: 115.454

Pharmacophoric Properties
Hydrogen bond donors: 2	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.