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MMsINC code: MMs02286368

Type: Ionized
Formula: C₁₈H₁₆N₃O₄-

SMILES:

O(C)c1cc(ccc1OC)CNc1nc2c(nc1C(=O)[O-])cccc2

InChI:

InChI=1/C18H17N3O4/c1-24-14-8-7-11(9-15(14)25-2)10-19-17-16(18(22)23)20-12-5-3-4-6-13(12)21-17/h3-9H,10H2,1-2H3,(H,19,21)(H,22,23)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.28 kcal/mol

Physical Properties
Molecular Weight: 338.343 g/mol	logS: -3.04323	SlogP: 1.889	Reactive groups: 0

Topological Properties
Globularity: 0.102023	Sterimol/B1: 2.42246	Sterimol/B2: 4.23969	Sterimol/B3: 5.85231
Sterimol/B4: 7.00717	Sterimol/L: 18.4276

Surface and Volume Properties
Accessible surface: 601.993	Positive charged surface: 402.275	Negative charged surface: 199.718	Volume: 313.125
Hydrophobic surface: 457.083	Hydrophilic surface: 144.91

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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:

MMs02286367
NCID-ZINC01645531