MMsINC Database Search


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MMsINC code: MMs00802352

Type: Ionized
Formula: C₁₉H₁₆N₃O₅-

SMILES:

O=C1NC(=O)NC(=O)C1=Cc1cc(n(c1C)-c1cccc(C(=O)[O-])c1C)C

InChI:

InChI=1/C19H17N3O5/c1-9-7-12(8-14-16(23)20-19(27)21-17(14)24)11(3)22(9)15-6-4-5-13(10(15)2)18(25)26/h4-8H,1-3H3,(H,25,26)(H2,20,21,23,24,27)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.8703 kcal/mol

Physical Properties
Molecular Weight: 366.353 g/mol	logS: -3.98929	SlogP: 0.51546	Reactive groups: 0

Topological Properties
Globularity: 0.0937653	Sterimol/B1: 2.25357	Sterimol/B2: 2.34384	Sterimol/B3: 5.36769
Sterimol/B4: 7.14874	Sterimol/L: 17.0885

Surface and Volume Properties
Accessible surface: 571.1	Positive charged surface: 303.763	Negative charged surface: 267.337	Volume: 330.25
Hydrophobic surface: 303.363	Hydrophilic surface: 267.737

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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:

MMs00802351
CHEMBRIDGE-ZINC04845925