MMsINC Database Search


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MMsINC code: MMs02716366

Type: Neutral
Formula: C₂₃H₂₀N₆O

SMILES:

O(c1ccc(cc1)C)c1nc(nc(-n2nc(CC)c(C#N)c2N)c1)-c1ccccc1

InChI:

InChI=1/C23H20N6O/c1-3-19-18(14-24)22(25)29(28-19)20-13-21(30-17-11-9-15(2)10-12-17)27-23(26-20)16-7-5-4-6-8-16/h4-13H,3,25H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.369 kcal/mol

Physical Properties
Molecular Weight: 396.454 g/mol	logS: -6.90469	SlogP: 4.44627	Reactive groups: 0

Topological Properties
Globularity: 0.0463286	Sterimol/B1: 2.14111	Sterimol/B2: 2.74268	Sterimol/B3: 5.20698
Sterimol/B4: 9.21766	Sterimol/L: 18.1213

Surface and Volume Properties
Accessible surface: 690.582	Positive charged surface: 396.087	Negative charged surface: 289.311	Volume: 385.25
Hydrophobic surface: 530.726	Hydrophilic surface: 159.856

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.