MMsINC Database Search


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MMsINC code: MMs00536202

Type: Neutral
Formula: C₁₅H₁₃N₃O₆

SMILES:

Oc1c(cc([N+](=O)[O-])cc1[N+](=O)[O-])\C=N\c1cc(ccc1O)CC

InChI:

InChI=1/C15H13N3O6/c1-2-9-3-4-14(19)12(5-9)16-8-10-6-11(17(21)22)7-13(15(10)20)18(23)24/h3-8,19-20H,2H2,1H3/b16-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.212 kcal/mol

Physical Properties
Molecular Weight: 331.284 g/mol	logS: -5.15532	SlogP: 3.22717	Reactive groups: 0

Topological Properties
Globularity: 0.0324436	Sterimol/B1: 2.85867	Sterimol/B2: 3.40326	Sterimol/B3: 3.47738
Sterimol/B4: 7.26527	Sterimol/L: 14.8125

Surface and Volume Properties
Accessible surface: 555.993	Positive charged surface: 274.138	Negative charged surface: 281.855	Volume: 280.125
Hydrophobic surface: 289.603	Hydrophilic surface: 266.39

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.