MMsINC Database Search


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MMsINC code: MMs03534214

Type: Neutral
Formula: C₁₉H₁₅N₃O₆

SMILES:

OC=1N(c2ccc(cc2)C)C(=O)NC(=O)C=1\C=N\c1cc(C(O)=O)c(O)cc1

InChI:

InChI=1/C19H15N3O6/c1-10-2-5-12(6-3-10)22-17(25)14(16(24)21-19(22)28)9-20-11-4-7-15(23)13(8-11)18(26)27/h2-9,23,25H,1H3,(H,26,27)(H,21,24,28)/b20-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.2243 kcal/mol

Physical Properties
Molecular Weight: 381.344 g/mol	logS: -4.13635	SlogP: 2.62712	Reactive groups: 0

Topological Properties
Globularity: 0.0467947	Sterimol/B1: 3.01555	Sterimol/B2: 3.26393	Sterimol/B3: 4.26515
Sterimol/B4: 6.63588	Sterimol/L: 19.4623

Surface and Volume Properties
Accessible surface: 621.374	Positive charged surface: 372.165	Negative charged surface: 249.209	Volume: 328.5
Hydrophobic surface: 334.007	Hydrophilic surface: 287.367

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 7	Acid groups: 0	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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Ions/Tautomers related molecules

MMs03534215
PUBCHEM-ZINC06088244