MMsINC Database Search


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MMsINC code: MMs02082419

Type: Ionized
Formula: C₁₃H₁₉N₄O₄+

SMILES:

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

InChI:

InChI=1/C13H18N4O4/c1-16(2)9-3-8-14-12(18)13(19)15-10-4-6-11(7-5-10)17(20)21/h4-7H,3,8-9H2,1-2H3,(H,14,18)(H,15,19)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.6546 kcal/mol

Physical Properties
Molecular Weight: 295.319 g/mol	logS: -2.62504	SlogP: -0.8159	Reactive groups: 0

Topological Properties
Globularity: 0.0318783	Sterimol/B1: 1.969	Sterimol/B2: 2.32665	Sterimol/B3: 4.21801
Sterimol/B4: 5.53143	Sterimol/L: 19.2635

Surface and Volume Properties
Accessible surface: 565.133	Positive charged surface: 372.758	Negative charged surface: 192.375	Volume: 280.25
Hydrophobic surface: 329.679	Hydrophilic surface: 235.454

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

MMs02082418
IFLAB-ZINC05250769