MMsINC Database Search


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

MMsINC code: MMs01565543

Type: Tautomer
Formula: C₁₆H₂₄N₄O₃

SMILES:

O=C(NC1CC(NC(C1)(C)C)(C)C)Nc1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C16H24N4O3/c1-15(2)9-12(10-16(3,4)19-15)18-14(21)17-11-5-7-13(8-6-11)20(22)23/h5-8,12,19H,9-10H2,1-4H3,(H2,17,18,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.8569 kcal/mol

Physical Properties
Molecular Weight: 320.393 g/mol	logS: -3.84658	SlogP: 3.0255	Reactive groups: 0

Topological Properties
Globularity: 0.104666	Sterimol/B1: 2.49971	Sterimol/B2: 3.79207	Sterimol/B3: 4.12567
Sterimol/B4: 6.69929	Sterimol/L: 17.3301

Surface and Volume Properties
Accessible surface: 569.378	Positive charged surface: 343.456	Negative charged surface: 225.922	Volume: 308.625
Hydrophobic surface: 356.012	Hydrophilic surface: 213.366

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 2	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:

Parent related molecule:

MMs01565542
ENAMINE-ZINC04927511