MMsINC Database Search


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MMsINC code: MMs01186076

Type: Ionized
Formula: C₁₇H₁₆N₃O₅-

SMILES:

o1cccc1Cn1c2c(nc1CNC(=O)COC)cc(cc2)C(=O)[O-]

InChI:

InChI=1/C17H17N3O5/c1-24-10-16(21)18-8-15-19-13-7-11(17(22)23)4-5-14(13)20(15)9-12-3-2-6-25-12/h2-7H,8-10H2,1H3,(H,18,21)(H,22,23)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.2202 kcal/mol

Physical Properties
Molecular Weight: 342.331 g/mol	logS: -3.5685	SlogP: 0.8365	Reactive groups: 0

Topological Properties
Globularity: 0.105305	Sterimol/B1: 2.35886	Sterimol/B2: 4.07047	Sterimol/B3: 5.03723
Sterimol/B4: 5.30378	Sterimol/L: 17.1803

Surface and Volume Properties
Accessible surface: 553.081	Positive charged surface: 324.261	Negative charged surface: 228.82	Volume: 313.75
Hydrophobic surface: 362.108	Hydrophilic surface: 190.973

Pharmacophoric Properties
Hydrogen bond donors: 1	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

search links for this molecule:

Parent related molecule:

MMs01186075
COMGENEX-ZINC06690624