MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs01793419

Type: Neutral
Formula: C₁₇H₁₇N₅O

SMILES:

O=C1N(C=Nc2c1n(c1c2cc(cc1)C)C)CCc1nc[nH]c1

InChI:

InChI=1/C17H17N5O/c1-11-3-4-14-13(7-11)15-16(21(14)2)17(23)22(10-20-15)6-5-12-8-18-9-19-12/h3-4,7-10H,5-6H2,1-2H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.3723 kcal/mol

Physical Properties
Molecular Weight: 307.357 g/mol	logS: -3.379	SlogP: 2.92729	Reactive groups: 0

Topological Properties
Globularity: 0.0235507	Sterimol/B1: 2.40292	Sterimol/B2: 2.65466	Sterimol/B3: 3.19188
Sterimol/B4: 6.68457	Sterimol/L: 17.8344

Surface and Volume Properties
Accessible surface: 558.545	Positive charged surface: 395.597	Negative charged surface: 157.32	Volume: 294.5
Hydrophobic surface: 427.873	Hydrophilic surface: 130.672

Pharmacophoric Properties
Hydrogen bond donors: 2	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

search links for this molecule:

Ions/Tautomers related molecules

MMs01793420
IBS-ZINC02133189