MMsINC Database Search


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MMsINC code: MMs01005492

Type: Neutral
Formula: C₁₄H₁₁N₃O₅

SMILES:

O(C(=O)c1ccc(NC(=O)c2nccnc2C(O)=O)cc1)C

InChI:

InChI=1/C14H11N3O5/c1-22-14(21)8-2-4-9(5-3-8)17-12(18)10-11(13(19)20)16-7-6-15-10/h2-7H,1H3,(H,17,18)(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.471 kcal/mol

Physical Properties
Molecular Weight: 301.258 g/mol	logS: -1.49556	SlogP: 1.2137	Reactive groups: 0

Topological Properties
Globularity: 0.0488124	Sterimol/B1: 3.43616	Sterimol/B2: 3.44375	Sterimol/B3: 4.56843
Sterimol/B4: 4.84133	Sterimol/L: 17.3372

Surface and Volume Properties
Accessible surface: 526.302	Positive charged surface: 354.79	Negative charged surface: 171.512	Volume: 258.875
Hydrophobic surface: 323.999	Hydrophilic surface: 202.303

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 6	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

MMs01005493
CHEMDIV-ZINC06737281