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MMsINC code: MMs01645273

Type: Neutral
Formula: C₁₃H₁₉N₄O₃+

SMILES:

O=C(N)c1cc([N+](=O)[O-])c(N2CCC[NH+](CC2)C)cc1

InChI:

InChI=1/C13H18N4O3/c1-15-5-2-6-16(8-7-15)11-4-3-10(13(14)18)9-12(11)17(19)20/h3-4,9H,2,5-8H2,1H3,(H2,14,18)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.7963 kcal/mol

Physical Properties
Molecular Weight: 279.32 g/mol	logS: -2.57875	SlogP: -0.5815	Reactive groups: 0

Topological Properties
Globularity: 0.126886	Sterimol/B1: 2.34159	Sterimol/B2: 4.29759	Sterimol/B3: 4.32102
Sterimol/B4: 5.63914	Sterimol/L: 15.1928

Surface and Volume Properties
Accessible surface: 482.785	Positive charged surface: 342.27	Negative charged surface: 140.515	Volume: 263.5
Hydrophobic surface: 263.551	Hydrophilic surface: 219.234

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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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Ions/Tautomers related molecules

MMs01645274
ENAMINE-ZINC05930081