MMsINC Database Search


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MMsINC code: MMs00346719

Type: Neutral
Formula: C₁₅H₁₇N₃O₅

SMILES:

O(C)c1c(OC)cc(cc1OC)CNc1ncccc1[N+](=O)[O-]

InChI:

InChI=1/C15H17N3O5/c1-21-12-7-10(8-13(22-2)14(12)23-3)9-17-15-11(18(19)20)5-4-6-16-15/h4-8H,9H2,1-3H3,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.48 kcal/mol

Physical Properties
Molecular Weight: 319.317 g/mol	logS: -2.94373	SlogP: 2.8941	Reactive groups: 0

Topological Properties
Globularity: 0.0969979	Sterimol/B1: 2.34052	Sterimol/B2: 4.40306	Sterimol/B3: 4.66845
Sterimol/B4: 9.51425	Sterimol/L: 16.3179

Surface and Volume Properties
Accessible surface: 569.159	Positive charged surface: 420.747	Negative charged surface: 148.412	Volume: 289.25
Hydrophobic surface: 451.59	Hydrophilic surface: 117.569

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.