MMsINC Database Search


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MMsINC code: MMs03237509

Type: Neutral
Formula: C₈H₁₀N₂O₂

SMILES:

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

InChI:

InChI=1/C8H10N2O2/c1-2-9-7-4-3-5-8(6-7)10(11)12/h3-6,9H,2H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.7682 kcal/mol

Physical Properties
Molecular Weight: 166.18 g/mol	logS: -2.29878	SlogP: 2.0266	Reactive groups: 0

Topological Properties
Globularity: 0.0194306	Sterimol/B1: 2.37487	Sterimol/B2: 2.37611	Sterimol/B3: 3.82741
Sterimol/B4: 4.87746	Sterimol/L: 12.5622

Surface and Volume Properties
Accessible surface: 361.03	Positive charged surface: 194.06	Negative charged surface: 166.969	Volume: 158.5
Hydrophobic surface: 235.453	Hydrophilic surface: 125.577

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.