MMsINC Database Search


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MMsINC code: MMs02302918

Type: Neutral
Formula: C₁₀H₁₄N₂O₂

SMILES:

O=[N+]([O-])c1ccccc1CCNCC

InChI:

InChI=1/C10H14N2O2/c1-2-11-8-7-9-5-3-4-6-10(9)12(13)14/h3-6,11H,2,7-8H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.1295 kcal/mol

Physical Properties
Molecular Weight: 194.234 g/mol	logS: -2.30429	SlogP: 1.74677	Reactive groups: 0

Topological Properties
Globularity: 0.0671604	Sterimol/B1: 2.79607	Sterimol/B2: 3.33726	Sterimol/B3: 3.77573
Sterimol/B4: 5.16863	Sterimol/L: 13.4552

Surface and Volume Properties
Accessible surface: 412.222	Positive charged surface: 245.326	Negative charged surface: 166.896	Volume: 193.875
Hydrophobic surface: 311.237	Hydrophilic surface: 100.985

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

MMs02302919
NCID-ZINC01666792