MMsINC Database Search


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MMsINC code: MMs02609864

Type: Neutral
Formula: C₂₀H₁₇N₅O

SMILES:

O=C(n1nc(c(c1)-c1c2c(ncc1)cccc2)-c1ncccc1)NCC

InChI:

InChI=1/C20H17N5O/c1-2-21-20(26)25-13-16(19(24-25)18-9-5-6-11-22-18)14-10-12-23-17-8-4-3-7-15(14)17/h3-13H,2H2,1H3,(H,21,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.962 kcal/mol

Physical Properties
Molecular Weight: 343.39 g/mol	logS: -4.39143	SlogP: 3.7379	Reactive groups: 0

Topological Properties
Globularity: 0.121534	Sterimol/B1: 4.17908	Sterimol/B2: 4.8656	Sterimol/B3: 5.05924
Sterimol/B4: 6.1307	Sterimol/L: 16.453

Surface and Volume Properties
Accessible surface: 592.724	Positive charged surface: 389.91	Negative charged surface: 200.743	Volume: 330.625
Hydrophobic surface: 467.821	Hydrophilic surface: 124.903

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.