MMsINC Database Search


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MMsINC code: MMs01482325

Type: Ionized
Formula: C₁₇H₁₉N₄O₅-

SMILES:

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

InChI:

InChI=1/C17H20N4O5/c1-10(2)7-8-18-17(26)19-13(22)9-21-15(23)12-6-4-3-5-11(12)14(20-21)16(24)25/h3-6,10H,7-9H2,1-2H3,(H,24,25)(H2,18,19,22,26)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.0291 kcal/mol

Physical Properties
Molecular Weight: 359.362 g/mol	logS: -4.30227	SlogP: -0.5317	Reactive groups: 0

Topological Properties
Globularity: 0.0279034	Sterimol/B1: 2.6245	Sterimol/B2: 4.07594	Sterimol/B3: 4.484
Sterimol/B4: 5.39875	Sterimol/L: 19.7313

Surface and Volume Properties
Accessible surface: 632.293	Positive charged surface: 379.092	Negative charged surface: 253.201	Volume: 327.375
Hydrophobic surface: 351.222	Hydrophilic surface: 281.071

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:

MMs01482324
ENAMINE-ZINC03510308