MMsINC Database Search


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MMsINC code: MMs00939766

Type: Neutral
Formula: C₂₄H₁₉N₅O

SMILES:

O(Cc1ccccc1)c1ccc(Nc2ncnc3n(ncc23)-c2ccccc2)cc1

InChI:

InChI=1/C24H19N5O/c1-3-7-18(8-4-1)16-30-21-13-11-19(12-14-21)28-23-22-15-27-29(24(22)26-17-25-23)20-9-5-2-6-10-20/h1-15,17H,16H2,(H,25,26,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=125.071 kcal/mol

Physical Properties
Molecular Weight: 393.45 g/mol	logS: -6.80269	SlogP: 5.4045	Reactive groups: 0

Topological Properties
Globularity: 0.0226936	Sterimol/B1: 3.27854	Sterimol/B2: 3.37745	Sterimol/B3: 3.50266
Sterimol/B4: 5.72405	Sterimol/L: 23.044

Surface and Volume Properties
Accessible surface: 697.845	Positive charged surface: 421.227	Negative charged surface: 270.728	Volume: 381.625
Hydrophobic surface: 615.374	Hydrophilic surface: 82.471

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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: 0

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Ions/Tautomers related molecules: no related molecules available.