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MMsINC code: MMs02273557

Type: Ionized
Formula: C₁₅H₁₅N₄O₅-

SMILES:

O=C1N(C)C(=O)N(C=C1NC(=O)CNc1ccc(cc1)C(=O)[O-])C

InChI:

InChI=1/C15H16N4O5/c1-18-8-11(13(21)19(2)15(18)24)17-12(20)7-16-10-5-3-9(4-6-10)14(22)23/h3-6,8,16H,7H2,1-2H3,(H,17,20)(H,22,23)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.8467 kcal/mol

Physical Properties
Molecular Weight: 331.308 g/mol	logS: -2.25984	SlogP: -1.0566	Reactive groups: 0

Topological Properties
Globularity: 0.0123646	Sterimol/B1: 2.22894	Sterimol/B2: 2.47409	Sterimol/B3: 3.12956
Sterimol/B4: 7.00153	Sterimol/L: 18.785

Surface and Volume Properties
Accessible surface: 571.374	Positive charged surface: 358.147	Negative charged surface: 213.227	Volume: 291.875
Hydrophobic surface: 354.961	Hydrophilic surface: 216.413

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 2	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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Parent related molecule:

MMs02273556
NCID-ZINC01627330