MMsINC Database Search


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MMsINC code: MMs03099764

Type: Ionized
Formula: C₁₁H₁₆N₃O₂+

SMILES:

O=[N+]([O-])c1ccc(cc1)C1[NH2+]CCCNC1

InChI:

InChI=1/C11H15N3O2/c15-14(16)10-4-2-9(3-5-10)11-8-12-6-1-7-13-11/h2-5,11-13H,1,6-8H2/p+1/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.1872 kcal/mol

Physical Properties
Molecular Weight: 222.268 g/mol	logS: -2.00877	SlogP: 0.2881	Reactive groups: 0

Topological Properties
Globularity: 0.111298	Sterimol/B1: 2.60901	Sterimol/B2: 2.64512	Sterimol/B3: 4.36994
Sterimol/B4: 4.59885	Sterimol/L: 13.6814

Surface and Volume Properties
Accessible surface: 423.763	Positive charged surface: 275.844	Negative charged surface: 147.919	Volume: 216.5
Hydrophobic surface: 286.687	Hydrophilic surface: 137.076

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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:

MMs03099763
PUBCHEM-ZINC04203753