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MMsINC code: MMs01079620

Type: Ionized
Formula: C₁₆H₁₃N₄O₄-

SMILES:

O=C(NCC(=O)N\N=C\c1ccc(cc1)C(=O)[O-])c1ccncc1

InChI:

InChI=1/C16H14N4O4/c21-14(10-18-15(22)12-5-7-17-8-6-12)20-19-9-11-1-3-13(4-2-11)16(23)24/h1-9H,10H2,(H,18,22)(H,20,21)(H,23,24)/p-1/b19-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.6325 kcal/mol

Physical Properties
Molecular Weight: 325.304 g/mol	logS: -2.68243	SlogP: -0.6748	Reactive groups: 0

Topological Properties
Globularity: 0.00436226	Sterimol/B1: 2.35232	Sterimol/B2: 2.60219	Sterimol/B3: 2.6556
Sterimol/B4: 5.85657	Sterimol/L: 21.1751

Surface and Volume Properties
Accessible surface: 584.485	Positive charged surface: 338.803	Negative charged surface: 245.682	Volume: 291.875
Hydrophobic surface: 343.818	Hydrophilic surface: 240.667

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:

MMs01079619
CHEMSTAR-ZINC01952879