MMsINC Database Search


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MMsINC code: MMs00057230

Type: Ionized
Formula: C₁₁H₁₆N₃O₂+

SMILES:

O=[N+]([O-])c1cc(ccc1)C[NH+]1CCNCC1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.1662 kcal/mol

Physical Properties
Molecular Weight: 222.268 g/mol	logS: -1.93795	SlogP: -0.1507	Reactive groups: 0

Topological Properties
Globularity: 0.13834	Sterimol/B1: 2.48513	Sterimol/B2: 3.33927	Sterimol/B3: 3.92202
Sterimol/B4: 6.39245	Sterimol/L: 12.981

Surface and Volume Properties
Accessible surface: 429.919	Positive charged surface: 288.541	Negative charged surface: 141.378	Volume: 215.625
Hydrophobic surface: 296.389	Hydrophilic surface: 133.53

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

search links for this molecule:

Parent related molecule:

MMs00057229
APOLLO-ZINC04269403