MMsINC Database Search


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MMsINC code: MMs01485061

Type: Neutral
Formula: C₁₄H₁₃N₃O₅

SMILES:

Oc1nc2c(cccc2)c(c1)C(OCC(=O)NC(=O)NC)=O

InChI:

InChI=1/C14H13N3O5/c1-15-14(21)17-12(19)7-22-13(20)9-6-11(18)16-10-5-3-2-4-8(9)10/h2-6H,7H2,1H3,(H,16,18)(H2,15,17,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.6369 kcal/mol

Physical Properties
Molecular Weight: 303.274 g/mol	logS: -2.70556	SlogP: 0.5528	Reactive groups: 0

Topological Properties
Globularity: 0.00530024	Sterimol/B1: 2.39854	Sterimol/B2: 2.56592	Sterimol/B3: 4.93159
Sterimol/B4: 5.3714	Sterimol/L: 18.3285

Surface and Volume Properties
Accessible surface: 540.658	Positive charged surface: 351.342	Negative charged surface: 183.622	Volume: 264.125
Hydrophobic surface: 309.177	Hydrophilic surface: 231.481

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: no related molecules available.