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MMsINC code: MMs01692946

Type: Neutral
Formula: C₂₃H₁₇N₅O₂

SMILES:

O=[N+]([O-])c1c2c(nc(cc2)\C=C\c2cn(nc2-c2ccccc2)CCC#N)ccc1

InChI:

InChI=1/C23H17N5O2/c24-14-5-15-27-16-18(23(26-27)17-6-2-1-3-7-17)10-11-19-12-13-20-21(25-19)8-4-9-22(20)28(29)30/h1-4,6-13,16H,5,15H2/b11-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.54 kcal/mol

Physical Properties
Molecular Weight: 395.422 g/mol	logS: -6.14837	SlogP: 5.35698	Reactive groups: 0

Topological Properties
Globularity: 0.019044	Sterimol/B1: 2.54581	Sterimol/B2: 2.93005	Sterimol/B3: 3.11648
Sterimol/B4: 10.6183	Sterimol/L: 19.5048

Surface and Volume Properties
Accessible surface: 674.517	Positive charged surface: 337.579	Negative charged surface: 331.407	Volume: 372.75
Hydrophobic surface: 470.877	Hydrophilic surface: 203.64

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.