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MMsINC code: MMs01792670

Type: Neutral
Formula: C₁₉H₁₇N₃O₄

SMILES:

O=C1N(C=Nc2c1cccc2)C(C(=O)NC(C(O)=O)c1ccccc1)C

InChI:

InChI=1/C19H17N3O4/c1-12(22-11-20-15-10-6-5-9-14(15)18(22)24)17(23)21-16(19(25)26)13-7-3-2-4-8-13/h2-12,16H,1H3,(H,21,23)(H,25,26)/t12-,16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.4019 kcal/mol

Physical Properties
Molecular Weight: 351.362 g/mol	logS: -4.24526	SlogP: 2.2283	Reactive groups: 0

Topological Properties
Globularity: 0.0925093	Sterimol/B1: 2.18826	Sterimol/B2: 4.53547	Sterimol/B3: 4.75456
Sterimol/B4: 6.55953	Sterimol/L: 17.9188

Surface and Volume Properties
Accessible surface: 594.569	Positive charged surface: 328.203	Negative charged surface: 266.366	Volume: 324.125
Hydrophobic surface: 414.523	Hydrophilic surface: 180.046

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs01792671
IBS-ZINC02130452