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MMsINC code: MMs03264923

Type: Neutral
Formula: C₁₁H₁₇N₃O₂

SMILES:

O=[N+]([O-])c1ccccc1NCCCN(C)C

InChI:

InChI=1/C11H17N3O2/c1-13(2)9-5-8-12-10-6-3-4-7-11(10)14(15)16/h3-4,6-7,12H,5,8-9H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.8898 kcal/mol

Physical Properties
Molecular Weight: 223.276 g/mol	logS: -2.07123	SlogP: 1.9584	Reactive groups: 0

Topological Properties
Globularity: 0.0318141	Sterimol/B1: 2.43877	Sterimol/B2: 3.496	Sterimol/B3: 3.64417
Sterimol/B4: 5.5439	Sterimol/L: 14.7926

Surface and Volume Properties
Accessible surface: 463.341	Positive charged surface: 316.1	Negative charged surface: 147.241	Volume: 224
Hydrophobic surface: 375.784	Hydrophilic surface: 87.557

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
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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Ions/Tautomers related molecules

MMs03264924
PUBCHEM-ZINC05422891