MMsINC Database Search


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MMsINC code: MMs03702440

Type: Ionized
Formula: C₁₁H₁₆N₃O₂+

SMILES:

O=[N+]([O-])c1cc(ccc1N1CC[NH2+]CC1)C

InChI:

InChI=1/C11H15N3O2/c1-9-2-3-10(11(8-9)14(15)16)13-6-4-12-5-7-13/h2-3,8,12H,4-7H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.4833 kcal/mol

Physical Properties
Molecular Weight: 222.268 g/mol	logS: -2.46783	SlogP: 0.28662	Reactive groups: 0

Topological Properties
Globularity: 0.0968424	Sterimol/B1: 3.27117	Sterimol/B2: 3.68475	Sterimol/B3: 3.76345
Sterimol/B4: 4.96842	Sterimol/L: 12.6329

Surface and Volume Properties
Accessible surface: 425.713	Positive charged surface: 298.844	Negative charged surface: 126.87	Volume: 218.25
Hydrophobic surface: 298.27	Hydrophilic surface: 127.443

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	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:

MMs03702439
PUBCHEM-ZINC06390527