MMsINC Database Search


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MMsINC code: MMs02409386

Type: Neutral
Formula: C₈H₁₀N₂O₂

SMILES:

O=C(Nc1ccc(cc1)C)NO

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.2341 kcal/mol

Physical Properties
Molecular Weight: 166.18 g/mol	logS: -1.81149	SlogP: 1.50572	Reactive groups: 0

Topological Properties
Globularity: 0.0193899	Sterimol/B1: 2.38964	Sterimol/B2: 2.50559	Sterimol/B3: 3.2292
Sterimol/B4: 4.3724	Sterimol/L: 12.9073

Surface and Volume Properties
Accessible surface: 368.518	Positive charged surface: 220.841	Negative charged surface: 147.678	Volume: 156.25
Hydrophobic surface: 222.404	Hydrophilic surface: 146.114

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 2	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.