MMsINC Database Search


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MMsINC code: MMs02612536

Type: Neutral
Formula: C₂₀H₁₇N₅O

SMILES:

O=C(n1nc(c(c1)-c1c2c(ncc1)cccc2)-c1cccnc1)NCC

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.409 kcal/mol

Physical Properties
Molecular Weight: 343.39 g/mol	logS: -4.42263	SlogP: 3.7379	Reactive groups: 0

Topological Properties
Globularity: 0.141232	Sterimol/B1: 4.50201	Sterimol/B2: 4.56502	Sterimol/B3: 5.02917
Sterimol/B4: 5.91182	Sterimol/L: 16.4295

Surface and Volume Properties
Accessible surface: 597.401	Positive charged surface: 403.889	Negative charged surface: 190.391	Volume: 333
Hydrophobic surface: 460.65	Hydrophilic surface: 136.751

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.