MMsINC Database Search


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MMsINC code: MMs00018976

Type: Ionized
Formula: C₁₁H₁₆N₃O₂+

SMILES:

O=[N+]([O-])c1ccccc1NC1CC[NH2+]CC1

InChI:

InChI=1/C11H15N3O2/c15-14(16)11-4-2-1-3-10(11)13-9-5-7-12-8-6-9/h1-4,9,12-13H,5-8H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.085 kcal/mol

Physical Properties
Molecular Weight: 222.268 g/mol	logS: -2.2665	SlogP: 0.7325	Reactive groups: 0

Topological Properties
Globularity: 0.0941234	Sterimol/B1: 2.54255	Sterimol/B2: 2.83503	Sterimol/B3: 3.86561
Sterimol/B4: 6.56441	Sterimol/L: 12.575

Surface and Volume Properties
Accessible surface: 431.084	Positive charged surface: 287.809	Negative charged surface: 143.275	Volume: 214.25
Hydrophobic surface: 298.572	Hydrophilic surface: 132.512

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs00018975
ACROSORGANICS-ZINC06661579