MMsINC Database Search


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

MMsINC code: MMs01753249

Type: Neutral
Formula: C₁₇H₁₇N₃O

SMILES:

O=C(NC(C)(C)c1[nH]c2c(n1)cccc2)c1ccccc1

InChI:

InChI=1/C17H17N3O/c1-17(2,20-15(21)12-8-4-3-5-9-12)16-18-13-10-6-7-11-14(13)19-16/h3-11H,1-2H3,(H,18,19)(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.2635 kcal/mol

Physical Properties
Molecular Weight: 279.343 g/mol	logS: -4.20485	SlogP: 3.5395	Reactive groups: 0

Topological Properties
Globularity: 0.0357927	Sterimol/B1: 2.18924	Sterimol/B2: 2.37478	Sterimol/B3: 4.87445
Sterimol/B4: 7.13184	Sterimol/L: 16.4339

Surface and Volume Properties
Accessible surface: 527.487	Positive charged surface: 296.649	Negative charged surface: 230.838	Volume: 278.125
Hydrophobic surface: 441.384	Hydrophilic surface: 86.103

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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: no related molecules available.