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MMsINC code: MMs01648208

Type: Neutral
Formula: C₁₃H₁₉N₄O₃+

SMILES:

O=C(N)c1cc([N+](=O)[O-])c(N2CC[NH+](CC2)CC)cc1

InChI:

InChI=1/C13H18N4O3/c1-2-15-5-7-16(8-6-15)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)=99.2624 kcal/mol

Physical Properties
Molecular Weight: 279.32 g/mol	logS: -2.70419	SlogP: -0.5815	Reactive groups: 0

Topological Properties
Globularity: 0.0647821	Sterimol/B1: 3.07222	Sterimol/B2: 3.84305	Sterimol/B3: 4.1225
Sterimol/B4: 4.67151	Sterimol/L: 16.4633

Surface and Volume Properties
Accessible surface: 497.15	Positive charged surface: 334.736	Negative charged surface: 162.414	Volume: 267.375
Hydrophobic surface: 272.513	Hydrophilic surface: 224.637

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

MMs01648209
ENAMINE-ZINC05940025