MMsINC Database Search


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MMsINC code: MMs01302412

Type: Neutral
Formula: C₁₄H₁₃N₃O₅

SMILES:

O=C1N(C)C(=O)N(C)C(=O)C1=CNc1ccc(cc1)C(O)=O

InChI:

InChI=1/C14H13N3O5/c1-16-11(18)10(12(19)17(2)14(16)22)7-15-9-5-3-8(4-6-9)13(20)21/h3-7,15H,1-2H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.2367 kcal/mol

Physical Properties
Molecular Weight: 303.274 g/mol	logS: -2.15817	SlogP: 0.731	Reactive groups: 0

Topological Properties
Globularity: 0.0059431	Sterimol/B1: 2.40564	Sterimol/B2: 2.42245	Sterimol/B3: 2.4374
Sterimol/B4: 7.04234	Sterimol/L: 16.2353

Surface and Volume Properties
Accessible surface: 509.249	Positive charged surface: 321.272	Negative charged surface: 187.977	Volume: 262
Hydrophobic surface: 310.073	Hydrophilic surface: 199.176

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs01302413
ENAMINE-ZINC03194384