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MMsINC code: MMs01563714

Type: Tautomer
Formula: C₂₃H₁₇N₅O₂

SMILES:

O=C/1N(C(=O)c2c(cccc2)\C\1=C\NCc1[nH]c2c(n1)cccc2)c1ncccc1

InChI:

InChI=1/C23H17N5O2/c29-22-16-8-2-1-7-15(16)17(23(30)28(22)21-11-5-6-12-25-21)13-24-14-20-26-18-9-3-4-10-19(18)27-20/h1-13,24H,14H2,(H,26,27)/b17-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=144.062 kcal/mol

Physical Properties
Molecular Weight: 395.422 g/mol	logS: -4.88023	SlogP: 3.542	Reactive groups: 0

Topological Properties
Globularity: 0.0592305	Sterimol/B1: 3.37834	Sterimol/B2: 3.4514	Sterimol/B3: 4.37973
Sterimol/B4: 7.3081	Sterimol/L: 19.8281

Surface and Volume Properties
Accessible surface: 664.671	Positive charged surface: 377.226	Negative charged surface: 287.445	Volume: 366.25
Hydrophobic surface: 534.3	Hydrophilic surface: 130.371

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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

search links for this molecule:

Parent related molecule:

MMs01563713
ENAMINE-ZINC04906220