MMsINC Database Search


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MMsINC code: MMs02199928

Type: Ionized
Formula: C₁₅H₁₃N₃O₄

SMILES:

O=C(N)c1cc[n+](cc1)CC(=O)Nc1ccccc1C(=O)[O-]

InChI:

InChI=1/C15H13N3O4/c16-14(20)10-5-7-18(8-6-10)9-13(19)17-12-4-2-1-3-11(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)=36.8968 kcal/mol

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

Topological Properties
Globularity: 0.110859	Sterimol/B1: 3.04814	Sterimol/B2: 3.38119	Sterimol/B3: 4.40619
Sterimol/B4: 5.85116	Sterimol/L: 15.713

Surface and Volume Properties
Accessible surface: 517.767	Positive charged surface: 301.627	Negative charged surface: 216.14	Volume: 270
Hydrophobic surface: 273.319	Hydrophilic surface: 244.448

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:

MMs02199927
NANOSIN-ZINC01920129