MMsINC Database Search


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MMsINC code: MMs03925001

Type: Neutral
Formula: C₉H₁₂N₂O₂

SMILES:

O=[N+]([O-])c1ccc(NCCC)cc1

InChI:

InChI=1/C9H12N2O2/c1-2-7-10-8-3-5-9(6-4-8)11(12)13/h3-6,10H,2,7H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.9352 kcal/mol

Physical Properties
Molecular Weight: 180.207 g/mol	logS: -2.50055	SlogP: 2.4167	Reactive groups: 0

Topological Properties
Globularity: 0.0190058	Sterimol/B1: 2.37513	Sterimol/B2: 2.37561	Sterimol/B3: 3.14452
Sterimol/B4: 4.59127	Sterimol/L: 14.0915

Surface and Volume Properties
Accessible surface: 395.827	Positive charged surface: 221.349	Negative charged surface: 174.478	Volume: 177
Hydrophobic surface: 269.905	Hydrophilic surface: 125.922

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	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: no related molecules available.