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MMsINC code: MMs02145209

Type: Ionized
Formula: C₁₅H₂₁N₄O₄+

SMILES:

O=C(NC(=O)NCC1[NH+](CCC1)CC)c1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C15H20N4O4/c1-2-18-9-3-4-13(18)10-16-15(21)17-14(20)11-5-7-12(8-6-11)19(22)23/h5-8,13H,2-4,9-10H2,1H3,(H2,16,17,20,21)/p+1/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.9009 kcal/mol

Physical Properties
Molecular Weight: 321.357 g/mol	logS: -3.30286	SlogP: 0.1014	Reactive groups: 0

Topological Properties
Globularity: 0.0543617	Sterimol/B1: 2.50906	Sterimol/B2: 3.01019	Sterimol/B3: 4.73541
Sterimol/B4: 5.57346	Sterimol/L: 18.9806

Surface and Volume Properties
Accessible surface: 581.914	Positive charged surface: 360.034	Negative charged surface: 221.88	Volume: 301.5
Hydrophobic surface: 365.588	Hydrophilic surface: 216.326

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

Parent related molecule:

MMs02145208
MAYBRIDGE-ZINC00166510