MMsINC Database Search


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MMsINC code: MMs02907023

Type: Neutral
Formula: C₂₃H₁₉N₃O

SMILES:

O(Cc1ccccc1)c1ccc(Nc2ncnc(c2)-c2ccccc2)cc1

InChI:

InChI=1/C23H19N3O/c1-3-7-18(8-4-1)16-27-21-13-11-20(12-14-21)26-23-15-22(24-17-25-23)19-9-5-2-6-10-19/h1-15,17H,16H2,(H,24,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.988 kcal/mol

Physical Properties
Molecular Weight: 353.425 g/mol	logS: -6.43278	SlogP: 5.7326	Reactive groups: 0

Topological Properties
Globularity: 0.0193409	Sterimol/B1: 3.2489	Sterimol/B2: 3.49386	Sterimol/B3: 3.80944
Sterimol/B4: 5.06463	Sterimol/L: 22.6074

Surface and Volume Properties
Accessible surface: 659.128	Positive charged surface: 386.358	Negative charged surface: 267.469	Volume: 352.25
Hydrophobic surface: 574.922	Hydrophilic surface: 84.206

Pharmacophoric Properties
Hydrogen bond donors: 1	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.