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MMsINC code: MMs01891169

Type: Neutral
Formula: C₂₂H₁₉N₅O₂

SMILES:

O=[N+]([O-])c1ccc(nc1)N\N=C\c1cc(n(c1C)-c1cc2c(cc1)cccc2)C

InChI:

InChI=1/C22H19N5O2/c1-15-11-19(13-24-25-22-10-9-21(14-23-22)27(28)29)16(2)26(15)20-8-7-17-5-3-4-6-18(17)12-20/h3-14H,1-2H3,(H,23,25)/b24-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=147.21 kcal/mol

Physical Properties
Molecular Weight: 385.427 g/mol	logS: -5.51601	SlogP: 4.99654	Reactive groups: 0

Topological Properties
Globularity: 0.0422443	Sterimol/B1: 2.50118	Sterimol/B2: 3.68833	Sterimol/B3: 4.25384
Sterimol/B4: 9.31075	Sterimol/L: 19.2321

Surface and Volume Properties
Accessible surface: 662.118	Positive charged surface: 366.311	Negative charged surface: 286.367	Volume: 365.875
Hydrophobic surface: 512.162	Hydrophilic surface: 149.956

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.