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MMsINC code: MMs02816703

Type: Ionized
Formula: C₁₅H₁₉N₄O₄+

SMILES:

O=C1C=CN(c2c1ccc([N+](=O)[O-])c2)CC(=O)NCC[NH+](C)C

InChI:

InChI=1/C15H18N4O4/c1-17(2)8-6-16-15(21)10-18-7-5-14(20)12-4-3-11(19(22)23)9-13(12)18/h3-5,7,9H,6,8,10H2,1-2H3,(H,16,21)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.4841 kcal/mol

Physical Properties
Molecular Weight: 319.341 g/mol	logS: -2.87491	SlogP: -0.6281	Reactive groups: 1

Topological Properties
Globularity: 0.17695	Sterimol/B1: 2.15302	Sterimol/B2: 5.30212	Sterimol/B3: 6.1448
Sterimol/B4: 6.21084	Sterimol/L: 13.3121

Surface and Volume Properties
Accessible surface: 554.31	Positive charged surface: 366.686	Negative charged surface: 187.623	Volume: 295.125
Hydrophobic surface: 349.454	Hydrophilic surface: 204.856

Pharmacophoric Properties
Hydrogen bond donors: 1	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

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Parent related molecule:

MMs02816702
PUBCHEM-ZINC01626382