MMsINC Database Search


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MMsINC code: MMs00048556

Type: Ionized
Formula: C₁₁H₁₆N₃O₂+

SMILES:

O=[N+]([O-])c1ccc(cc1)C[NH+]1CCNCC1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.937 kcal/mol

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

Topological Properties
Globularity: 0.129521	Sterimol/B1: 2.42901	Sterimol/B2: 3.32794	Sterimol/B3: 4.32463
Sterimol/B4: 4.77621	Sterimol/L: 13.6222

Surface and Volume Properties
Accessible surface: 431.604	Positive charged surface: 287.756	Negative charged surface: 143.848	Volume: 217
Hydrophobic surface: 298.045	Hydrophilic surface: 133.559

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

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Parent related molecule:

MMs00048555
APOLLO-ZINC00239618