MMsINC Database Search


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MMsINC code: MMs01249545

Type: Neutral
Formula: C₂₄H₁₉N₅O

SMILES:

O=C(Nc1ccccc1)c1c2nc3c(nc2n(c1N)-c1ccc(cc1)C)cccc3

InChI:

InChI=1/C24H19N5O/c1-15-11-13-17(14-12-15)29-22(25)20(24(30)26-16-7-3-2-4-8-16)21-23(29)28-19-10-6-5-9-18(19)27-21/h2-14H,25H2,1H3,(H,26,30)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=157.225 kcal/mol

Physical Properties
Molecular Weight: 393.45 g/mol	logS: -6.84632	SlogP: 4.71662	Reactive groups: 0

Topological Properties
Globularity: 0.0523708	Sterimol/B1: 2.45424	Sterimol/B2: 3.37246	Sterimol/B3: 3.53921
Sterimol/B4: 11.4365	Sterimol/L: 18.0884

Surface and Volume Properties
Accessible surface: 683.731	Positive charged surface: 386.88	Negative charged surface: 296.851	Volume: 377.25
Hydrophobic surface: 566.866	Hydrophilic surface: 116.865

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 0

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Ions/Tautomers related molecules: no related molecules available.