MMsINC Database Search


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MMsINC code: MMs02965885

Type: Ionized
Formula: C₁₈H₁₄N₃O₅-

SMILES:

O\1c2c(C=C(C(=O)N)/C/1=N\c1cc(ccc1)C(=O)[O-])c(cnc2C)CO

InChI:

InChI=1/C18H15N3O5/c1-9-15-13(11(8-22)7-20-9)6-14(16(19)23)17(26-15)21-12-4-2-3-10(5-12)18(24)25/h2-7,22H,8H2,1H3,(H2,19,23)(H,24,25)/p-1/b21-17-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.7234 kcal/mol

Physical Properties
Molecular Weight: 352.326 g/mol	logS: -4.0339	SlogP: 0.50352	Reactive groups: 0

Topological Properties
Globularity: 0.07175	Sterimol/B1: 2.5336	Sterimol/B2: 3.97038	Sterimol/B3: 4.21914
Sterimol/B4: 9.37323	Sterimol/L: 16.5221

Surface and Volume Properties
Accessible surface: 571.94	Positive charged surface: 343.09	Negative charged surface: 228.85	Volume: 309.75
Hydrophobic surface: 308.065	Hydrophilic surface: 263.875

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

MMs02965884
PUBCHEM-ZINC02952906