MMsINC Database Search


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MMsINC code: MMs02693715

Type: Neutral
Formula: C₁₄H₁₃N₃O₆

SMILES:

o1c(ccc1[N+](=O)[O-])\C=N\NC(=O)COc1ccc(OC)cc1

InChI:

InChI=1/C14H13N3O6/c1-21-10-2-4-11(5-3-10)22-9-13(18)16-15-8-12-6-7-14(23-12)17(19)20/h2-8H,9H2,1H3,(H,16,18)/b15-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.555 kcal/mol

Physical Properties
Molecular Weight: 319.273 g/mol	logS: -4.51841	SlogP: 1.7255	Reactive groups: 0

Topological Properties
Globularity: 0.00299965	Sterimol/B1: 2.37462	Sterimol/B2: 2.37989	Sterimol/B3: 3.1244
Sterimol/B4: 5.7154	Sterimol/L: 21.1078

Surface and Volume Properties
Accessible surface: 588.62	Positive charged surface: 332.907	Negative charged surface: 255.712	Volume: 274.125
Hydrophobic surface: 364.894	Hydrophilic surface: 223.726

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.