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MMsINC code: MMs02710143

Type: Ionized
Formula: C₁₇H₁₄N₃O₄-

SMILES:

O=C(N\N=C\c1ccc(cc1)C(=O)[O-])c1cc(NC(=O)C)ccc1

InChI:

InChI=1/C17H15N3O4/c1-11(21)19-15-4-2-3-14(9-15)16(22)20-18-10-12-5-7-13(8-6-12)17(23)24/h2-10H,1H3,(H,19,21)(H,20,22)(H,23,24)/p-1/b18-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.1642 kcal/mol

Physical Properties
Molecular Weight: 324.316 g/mol	logS: -3.97745	SlogP: 0.7724	Reactive groups: 0

Topological Properties
Globularity: 0.0152527	Sterimol/B1: 2.43346	Sterimol/B2: 2.57165	Sterimol/B3: 3.55109
Sterimol/B4: 7.12509	Sterimol/L: 20.1113

Surface and Volume Properties
Accessible surface: 588.771	Positive charged surface: 305.838	Negative charged surface: 282.933	Volume: 298.75
Hydrophobic surface: 367.72	Hydrophilic surface: 221.051

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

MMs02710142
PUBCHEM-ZINC00582767