MMsINC Database Search


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MMsINC code: MMs03759919

Type: Ionized
Formula: C₁₅H₁₅N₂O₅-

SMILES:

O(C)c1cc(NNc2ccccc2C(=O)[O-])cc(OC)c1O

InChI:

InChI=1/C15H16N2O5/c1-21-12-7-9(8-13(22-2)14(12)18)16-17-11-6-4-3-5-10(11)15(19)20/h3-8,16-18H,1-2H3,(H,19,20)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.8043 kcal/mol

Physical Properties
Molecular Weight: 303.294 g/mol	logS: -2.48958	SlogP: 1.2119	Reactive groups: 0

Topological Properties
Globularity: 0.100618	Sterimol/B1: 2.14785	Sterimol/B2: 3.91759	Sterimol/B3: 4.00312
Sterimol/B4: 8.51088	Sterimol/L: 14.5034

Surface and Volume Properties
Accessible surface: 537.194	Positive charged surface: 352.183	Negative charged surface: 185.012	Volume: 274.75
Hydrophobic surface: 382.56	Hydrophilic surface: 154.634

Pharmacophoric Properties
Hydrogen bond donors: 3	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:

MMs03759918
PUBCHEM-ZINC06483602