MMsINC Database Search


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MMsINC code: MMs00755730

Type: Ionized
Formula: C₁₁H₁₆N₃O₂+

SMILES:

O=[N+]([O-])c1ccc(N2CC[NH+](CC2)C)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.2818 kcal/mol

Physical Properties
Molecular Weight: 222.268 g/mol	logS: -2.12486	SlogP: -0.0705	Reactive groups: 0

Topological Properties
Globularity: 0.0654646	Sterimol/B1: 2.47521	Sterimol/B2: 3.45627	Sterimol/B3: 3.8911
Sterimol/B4: 4.26385	Sterimol/L: 14.2793

Surface and Volume Properties
Accessible surface: 438.805	Positive charged surface: 302.03	Negative charged surface: 136.774	Volume: 218.25
Hydrophobic surface: 298.747	Hydrophilic surface: 140.058

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:

MMs00755729
CHEMBRIDGE-ZINC03877860