MMsINC Database Search


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MMsINC code: MMs03273222

Type: Neutral
Formula: C₁₈H₁₃N₃O₅

SMILES:

Oc1cc2c(cc1C(=O)N=N\C=C\1/C=C(N(O)O)C=CC/1=O)cccc2

InChI:

InChI=1/C18H13N3O5/c22-16-6-5-14(21(25)26)7-13(16)10-19-20-18(24)15-8-11-3-1-2-4-12(11)9-17(15)23/h1-10,23,25-26H/b13-10+,20-19+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.262 kcal/mol

Physical Properties
Molecular Weight: 351.318 g/mol	logS: -4.43878	SlogP: 3.1249	Reactive groups: 1

Topological Properties
Globularity: 0.000734449	Sterimol/B1: 2.13149	Sterimol/B2: 2.17182	Sterimol/B3: 3.42586
Sterimol/B4: 6.78878	Sterimol/L: 18.7967

Surface and Volume Properties
Accessible surface: 601.772	Positive charged surface: 313.366	Negative charged surface: 277.335	Volume: 306.5
Hydrophobic surface: 382.871	Hydrophilic surface: 218.901

Pharmacophoric Properties
Hydrogen bond donors: 3	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: no related molecules available.