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MAYBRIDGE-ZINC00161979

MMsINC code: MMs02144344

Type: Neutral
Formula: C₈H₁₀N₂O₂

SMILES:

O=[N+]([O-])c1cc(ccc1)CNC

InChI:

InChI=1/C8H10N2O2/c1-9-6-7-3-2-4-8(5-7)10(11)12/h2-5,9H,6H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.0037 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 166.18 g/mol	logS: -1.91561	SlogP: 1.5806	Reactive groups: 0

Topological Properties
Globularity: 0.0535532	Sterimol/B1: 2.43309	Sterimol/B2: 3.12322	Sterimol/B3: 4.26666
Sterimol/B4: 4.66348	Sterimol/L: 11.7525

Surface and Volume Properties
Accessible surface: 364.027	Positive charged surface: 215.605	Negative charged surface: 148.421	Volume: 158.625
Hydrophobic surface: 253.631	Hydrophilic surface: 110.396

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

MMs02144345
MAYBRIDGE-ZINC00161979