MMsINC Database Search


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MMsINC code: MMs01681070

Type: Neutral
Formula: C₂₀H₁₇N₅O

SMILES:

O=C(Nc1[nH]c2c(n1)cccc2)c1n(nc(c1)C1CC1)-c1ccccc1

InChI:

InChI=1/C20H17N5O/c26-19(23-20-21-15-8-4-5-9-16(15)22-20)18-12-17(13-10-11-13)24-25(18)14-6-2-1-3-7-14/h1-9,12-13H,10-11H2,(H2,21,22,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.1219 kcal/mol

Physical Properties
Molecular Weight: 343.39 g/mol	logS: -5.29803	SlogP: 3.8783	Reactive groups: 0

Topological Properties
Globularity: 0.0322141	Sterimol/B1: 2.54395	Sterimol/B2: 3.07621	Sterimol/B3: 3.36474
Sterimol/B4: 10.7062	Sterimol/L: 16.8011

Surface and Volume Properties
Accessible surface: 622.104	Positive charged surface: 348.021	Negative charged surface: 274.084	Volume: 328
Hydrophobic surface: 473.955	Hydrophilic surface: 148.149

Pharmacophoric Properties
Hydrogen bond donors: 3	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.