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MMsINC code: MMs01329651

Type: Ionized
Formula: C₁₅H₁₅N₄O₅-

SMILES:

O=C1N(N=C(c2c1cccc2)C(=O)[O-])CC(=O)NC(=O)NC(C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.3972 kcal/mol

Physical Properties
Molecular Weight: 331.308 g/mol	logS: -3.39727	SlogP: -1.1694	Reactive groups: 0

Topological Properties
Globularity: 0.0393153	Sterimol/B1: 2.27773	Sterimol/B2: 4.06618	Sterimol/B3: 4.34487
Sterimol/B4: 5.65743	Sterimol/L: 17.4245

Surface and Volume Properties
Accessible surface: 580.01	Positive charged surface: 325.385	Negative charged surface: 254.625	Volume: 291
Hydrophobic surface: 301.816	Hydrophilic surface: 278.194

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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

search links for this molecule:

Parent related molecule:

MMs01329650
ENAMINE-ZINC03249252