MMsINC Database Search


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

MMsINC code: MMs00485356

Type: Neutral
Formula: C₁₄H₂₀N₄O₄

SMILES:

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

InChI:

InChI=1/C14H20N4O4/c1-8(2)12(15)14(20)16-9(3)13(19)17-10-4-6-11(7-5-10)18(21)22/h4-9,12H,15H2,1-3H3,(H,16,20)(H,17,19)/t9-,12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.7487 kcal/mol

Physical Properties
Molecular Weight: 308.338 g/mol	logS: -3.29909	SlogP: 1.0213	Reactive groups: 0

Topological Properties
Globularity: 0.0267754	Sterimol/B1: 2.81303	Sterimol/B2: 2.81458	Sterimol/B3: 3.12064
Sterimol/B4: 6.80022	Sterimol/L: 17.2732

Surface and Volume Properties
Accessible surface: 553.189	Positive charged surface: 315.073	Negative charged surface: 238.116	Volume: 287.625
Hydrophobic surface: 306.887	Hydrophilic surface: 246.302

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

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

MMs00485357
BACHEM-ZINC04899805