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MMsINC code: MMs03405425

Type: Neutral
Formula: C₁₆H₁₅N₃O₅

SMILES:

O=C1N(CC=C)C(=O)NC(=O)C1C(Nc1cc(ccc1)C(O)=O)=C

InChI:

InChI=1/C16H15N3O5/c1-3-7-19-14(21)12(13(20)18-16(19)24)9(2)17-11-6-4-5-10(8-11)15(22)23/h3-6,8,12,17H,1-2,7H2,(H,22,23)(H,18,20,24)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.6631 kcal/mol

Physical Properties
Molecular Weight: 329.312 g/mol	logS: -2.79649	SlogP: 1.191	Reactive groups: 1

Topological Properties
Globularity: 0.171889	Sterimol/B1: 2.4108	Sterimol/B2: 4.18345	Sterimol/B3: 4.60896
Sterimol/B4: 8.15804	Sterimol/L: 14.4549

Surface and Volume Properties
Accessible surface: 547.967	Positive charged surface: 295.439	Negative charged surface: 252.528	Volume: 291.375
Hydrophobic surface: 240.527	Hydrophilic surface: 307.44

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs03405426
PUBCHEM-ZINC05830702