MMsINC Database Search


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MMsINC code: MMs00177569

Type: Neutral
Formula: C₂₃H₂₃N₅O

SMILES:

O=C1NC(=NC(C)=C1Cc1ccc(cc1)C)Nc1nc(c2c(n1)cc(cc2)C)C

InChI:

InChI=1/C23H23N5O/c1-13-5-8-17(9-6-13)12-19-16(4)25-23(27-21(19)29)28-22-24-15(3)18-10-7-14(2)11-20(18)26-22/h5-11H,12H2,1-4H3,(H2,24,25,26,27,28,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.2745 kcal/mol

Physical Properties
Molecular Weight: 385.471 g/mol	logS: -7.08931	SlogP: 3.96943	Reactive groups: 0

Topological Properties
Globularity: 0.0804762	Sterimol/B1: 2.15023	Sterimol/B2: 3.59528	Sterimol/B3: 5.74182
Sterimol/B4: 6.72727	Sterimol/L: 19.9035

Surface and Volume Properties
Accessible surface: 654.012	Positive charged surface: 413.724	Negative charged surface: 235.281	Volume: 376.375
Hydrophobic surface: 521.601	Hydrophilic surface: 132.411

Pharmacophoric Properties
Hydrogen bond donors: 2	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.