MMsINC Database Search


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MMsINC code: MMs03903312

Type: Neutral
Formula: C₂₁H₂₁N₅O₃

SMILES:

O(C)c1cc(OC)c(OC)cc1\C=N\Nc1ncnc2c1n(c1c2cccc1)C

InChI:

InChI=1/C21H21N5O3/c1-26-15-8-6-5-7-14(15)19-20(26)21(23-12-22-19)25-24-11-13-9-17(28-3)18(29-4)10-16(13)27-2/h5-12H,1-4H3,(H,22,23,25)/b24-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=128.046 kcal/mol

Physical Properties
Molecular Weight: 391.431 g/mol	logS: -4.37156	SlogP: 3.9525	Reactive groups: 0

Topological Properties
Globularity: 0.00680986	Sterimol/B1: 2.53633	Sterimol/B2: 2.5913	Sterimol/B3: 3.60965
Sterimol/B4: 7.57721	Sterimol/L: 20.0145

Surface and Volume Properties
Accessible surface: 668.002	Positive charged surface: 519.216	Negative charged surface: 143.782	Volume: 371.625
Hydrophobic surface: 552.776	Hydrophilic surface: 115.226

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 6	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.