MMsINC Database Search


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MMsINC code: MMs02203058

Type: Ionized
Formula: C₁₅H₁₃N₃O₄

SMILES:

O=C(N)c1ccc[n+](c1)CC(=O)Nc1ccc(cc1)C(=O)[O-]

InChI:

InChI=1/C15H13N3O4/c16-14(20)11-2-1-7-18(8-11)9-13(19)17-12-5-3-10(4-6-12)15(21)22/h1-8H,9H2,(H3-,16,17,19,20,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.6006 kcal/mol

Physical Properties
Molecular Weight: 299.286 g/mol	logS: -2.47476	SlogP: -0.6584	Reactive groups: 0

Topological Properties
Globularity: 0.0797716	Sterimol/B1: 2.45919	Sterimol/B2: 3.09122	Sterimol/B3: 4.95737
Sterimol/B4: 5.87227	Sterimol/L: 17.265

Surface and Volume Properties
Accessible surface: 533.621	Positive charged surface: 302.739	Negative charged surface: 230.882	Volume: 272.75
Hydrophobic surface: 270.167	Hydrophilic surface: 263.454

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 2	Basic groups: 1
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:

MMs02203057
NANOSIN-ZINC03894286