MMsINC Database Search


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MMsINC code: MMs02267884

Type: Neutral
Formula: C₁₃H₁₁N₃O₅

SMILES:

O=C1NC(=O)N(C=C1)CC(=O)Nc1ccc(cc1)C(O)=O

InChI:

InChI=1/C13H11N3O5/c17-10-5-6-16(13(21)15-10)7-11(18)14-9-3-1-8(2-4-9)12(19)20/h1-6H,7H2,(H,14,18)(H,19,20)(H,15,17,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.4443 kcal/mol

Physical Properties
Molecular Weight: 289.247 g/mol	logS: -2.27289	SlogP: 0.3888	Reactive groups: 0

Topological Properties
Globularity: 0.0604777	Sterimol/B1: 2.85604	Sterimol/B2: 3.59346	Sterimol/B3: 4.24658
Sterimol/B4: 5.30724	Sterimol/L: 16.3886

Surface and Volume Properties
Accessible surface: 499.25	Positive charged surface: 276.633	Negative charged surface: 222.618	Volume: 244.75
Hydrophobic surface: 238.044	Hydrophilic surface: 261.206

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	Acid groups: 0	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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Ions/Tautomers related molecules

MMs02267885
NCID-ZINC01619306