MMsINC Database Search


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MMsINC code: MMs00756672

Type: Neutral
Formula: C₂₃H₁₇N₃O

SMILES:

O=C(\C=C\c1cn(nc1-c1cccnc1)-c1ccccc1)c1ccccc1

InChI:

InChI=1/C23H17N3O/c27-22(18-8-3-1-4-9-18)14-13-20-17-26(21-11-5-2-6-12-21)25-23(20)19-10-7-15-24-16-19/h1-17H/b14-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.14 kcal/mol

Physical Properties
Molecular Weight: 351.409 g/mol	logS: -5.25446	SlogP: 4.8304	Reactive groups: 1

Topological Properties
Globularity: 0.00907451	Sterimol/B1: 2.56807	Sterimol/B2: 2.97703	Sterimol/B3: 5.44665
Sterimol/B4: 9.50806	Sterimol/L: 16.7568

Surface and Volume Properties
Accessible surface: 642.056	Positive charged surface: 329.07	Negative charged surface: 312.986	Volume: 348.625
Hydrophobic surface: 561.703	Hydrophilic surface: 80.353

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.