MMsINC Database Search


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

MMsINC code: MMs00750830

Type: Neutral
Formula: C₁₆H₁₇N₃O₂

SMILES:

O(NC(=N)c1cccnc1)C(=O)C(CC)c1ccccc1

InChI:

InChI=1/C16H17N3O2/c1-2-14(12-7-4-3-5-8-12)16(20)21-19-15(17)13-9-6-10-18-11-13/h3-11,14H,2H2,1H3,(H2,17,19)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.7968 kcal/mol

Physical Properties
Molecular Weight: 283.331 g/mol	logS: -3.54008	SlogP: 2.64857	Reactive groups: 0

Topological Properties
Globularity: 0.0485673	Sterimol/B1: 2.22624	Sterimol/B2: 2.83835	Sterimol/B3: 4.22532
Sterimol/B4: 6.90047	Sterimol/L: 16.2605

Surface and Volume Properties
Accessible surface: 541.036	Positive charged surface: 347.078	Negative charged surface: 193.958	Volume: 276.75
Hydrophobic surface: 415.24	Hydrophilic surface: 125.796

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.