MMsINC Database Search


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MMsINC code: MMs03795573

Type: Ionized
Formula: C₁₇H₁₁N₂O₄-

SMILES:

O1NC(=C(\C=N\c2cc(ccc2)C(=O)[O-])C1=O)c1ccccc1

InChI:

InChI=1/C17H12N2O4/c20-16(21)12-7-4-8-13(9-12)18-10-14-15(19-23-17(14)22)11-5-2-1-3-6-11/h1-10,19H,(H,20,21)/p-1/b18-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.056 kcal/mol

Physical Properties
Molecular Weight: 307.285 g/mol	logS: -4.37473	SlogP: 1.2251	Reactive groups: 0

Topological Properties
Globularity: 0.098052	Sterimol/B1: 2.51637	Sterimol/B2: 2.97815	Sterimol/B3: 4.1746
Sterimol/B4: 8.71685	Sterimol/L: 13.1597

Surface and Volume Properties
Accessible surface: 530.755	Positive charged surface: 256.168	Negative charged surface: 274.587	Volume: 276.875
Hydrophobic surface: 342.085	Hydrophilic surface: 188.67

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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

search links for this molecule:

Parent related molecule:

MMs03795572
PUBCHEM-ZINC06557702