MMsINC Database Search


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MMsINC code: MMs00537348

Type: Neutral
Formula: C₂₂H₁₇N₃O₅

SMILES:

o1c2c(nc1-c1ccc(OC)cc1)cc(\N=C\c1cc(cc([N+](=O)[O-])c1O)C)cc
2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.3 kcal/mol

Physical Properties
Molecular Weight: 403.394 g/mol	logS: -7.57787	SlogP: 5.17622	Reactive groups: 0

Topological Properties
Globularity: 0.0191117	Sterimol/B1: 2.2709	Sterimol/B2: 3.62493	Sterimol/B3: 4.65205
Sterimol/B4: 6.61126	Sterimol/L: 22.2686

Surface and Volume Properties
Accessible surface: 674.478	Positive charged surface: 396.051	Negative charged surface: 278.427	Volume: 364.75
Hydrophobic surface: 509.542	Hydrophilic surface: 164.936

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.