MMsINC Database Search


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MMsINC code: MMs02210037

Type: Neutral
Formula: C₂₂H₁₇N₃O₅

SMILES:

o1c2c(nc1-c1ccc(OCC)cc1)cc(\N=C\c1cccc([N+](=O)[O-])c1O)cc2

InChI:

InChI=1/C22H17N3O5/c1-2-29-17-9-6-14(7-10-17)22-24-18-12-16(8-11-20(18)30-22)23-13-15-4-3-5-19(21(15)26)25(27)28/h3-13,26H,2H2,1H3/b23-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.902 kcal/mol

Physical Properties
Molecular Weight: 403.394 g/mol	logS: -7.43116	SlogP: 5.2579	Reactive groups: 0

Topological Properties
Globularity: 0.012961	Sterimol/B1: 2.87172	Sterimol/B2: 3.67293	Sterimol/B3: 3.82683
Sterimol/B4: 6.39455	Sterimol/L: 22.6465

Surface and Volume Properties
Accessible surface: 683.633	Positive charged surface: 386.031	Negative charged surface: 297.602	Volume: 365.75
Hydrophobic surface: 496.556	Hydrophilic surface: 187.077

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.