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MMsINC code: MMs00888373

Type: Neutral
Formula: C₁₆H₁₅N₅O₅

SMILES:

O=C1N(C)C(=O)N(c2n(cnc12)CC(=O)Nc1ccccc1C(O)=O)C

InChI:

InChI=1/C16H15N5O5/c1-19-13-12(14(23)20(2)16(19)26)17-8-21(13)7-11(22)18-10-6-4-3-5-9(10)15(24)25/h3-6,8H,7H2,1-2H3,(H,18,22)(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.9655 kcal/mol

Physical Properties
Molecular Weight: 357.326 g/mol	logS: -2.65416	SlogP: 1.1282	Reactive groups: 0

Topological Properties
Globularity: 0.083741	Sterimol/B1: 2.33874	Sterimol/B2: 4.63346	Sterimol/B3: 4.98827
Sterimol/B4: 5.58484	Sterimol/L: 16.1578

Surface and Volume Properties
Accessible surface: 561.239	Positive charged surface: 371.49	Negative charged surface: 189.748	Volume: 305.875
Hydrophobic surface: 356.041	Hydrophilic surface: 205.198

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

MMs00888374
CHEMDIV-ZINC02857116