MMsINC Database Search


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MMsINC code: MMs01978607

Type: Neutral
Formula: C₂₀H₁₇N₅O

SMILES:

O=C(C)c1cc(Nc2ncnc3n(ncc23)-c2cc(ccc2)C)ccc1

InChI:

InChI=1/C20H17N5O/c1-13-5-3-8-17(9-13)25-20-18(11-23-25)19(21-12-22-20)24-16-7-4-6-15(10-16)14(2)26/h3-12H,1-2H3,(H,21,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.741 kcal/mol

Physical Properties
Molecular Weight: 343.39 g/mol	logS: -5.7706	SlogP: 4.07012	Reactive groups: 0

Topological Properties
Globularity: 0.0359368	Sterimol/B1: 2.39863	Sterimol/B2: 4.49431	Sterimol/B3: 4.80165
Sterimol/B4: 4.85927	Sterimol/L: 18.5884

Surface and Volume Properties
Accessible surface: 606.126	Positive charged surface: 373.605	Negative charged surface: 227.605	Volume: 330.875
Hydrophobic surface: 495.786	Hydrophilic surface: 110.34

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.