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MMsINC code: MMs02796135

Type: Ionized
Formula: C₁₈H₁₄N₃O₄-

SMILES:

O(C(=O)c1cc(Nc2ncnc3c2ccc(c3)C(=O)[O-])ccc1)CC

InChI:

InChI=1/C18H15N3O4/c1-2-25-18(24)12-4-3-5-13(8-12)21-16-14-7-6-11(17(22)23)9-15(14)19-10-20-16/h3-10H,2H2,1H3,(H,22,23)(H,19,20,21)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.2058 kcal/mol

Physical Properties
Molecular Weight: 336.327 g/mol	logS: -5.00479	SlogP: 1.9136	Reactive groups: 0

Topological Properties
Globularity: 0.0410478	Sterimol/B1: 3.00388	Sterimol/B2: 3.43703	Sterimol/B3: 4.41819
Sterimol/B4: 6.26566	Sterimol/L: 18.7141

Surface and Volume Properties
Accessible surface: 591.606	Positive charged surface: 336.031	Negative charged surface: 250.929	Volume: 306.625
Hydrophobic surface: 363.369	Hydrophilic surface: 228.237

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs02796134
PUBCHEM-ZINC01293267