MMsINC Database Search


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MMsINC code: MMs01647276

Type: Neutral
Formula: C₁₆H₁₃N₃O₄

SMILES:

Oc1ccccc1C(=O)c1cc2c(nc1)N(C)C(=O)N(C)C2=O

InChI:

InChI=1/C16H13N3O4/c1-18-14-11(15(22)19(2)16(18)23)7-9(8-17-14)13(21)10-5-3-4-6-12(10)20/h3-8,20H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.9758 kcal/mol

Physical Properties
Molecular Weight: 311.297 g/mol	logS: -2.4899	SlogP: 1.66	Reactive groups: 0

Topological Properties
Globularity: 0.0805598	Sterimol/B1: 3.13661	Sterimol/B2: 3.79415	Sterimol/B3: 3.93701
Sterimol/B4: 7.02818	Sterimol/L: 13.9737

Surface and Volume Properties
Accessible surface: 518.82	Positive charged surface: 352.761	Negative charged surface: 166.059	Volume: 276.75
Hydrophobic surface: 361.969	Hydrophilic surface: 156.851

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.