MMsINC Database Search


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MMsINC code: MMs00134877

Type: Neutral
Formula: C₉H₁₀N₂O

SMILES:

O(Cc1[nH]c2c(n1)cccc2)C

InChI:

InChI=1/C9H10N2O/c1-12-6-9-10-7-4-2-3-5-8(7)11-9/h2-5H,6H2,1H3,(H,10,11)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.6598 kcal/mol

Physical Properties
Molecular Weight: 162.192 g/mol	logS: -1.7526	SlogP: 1.9757	Reactive groups: 0

Topological Properties
Globularity: 0.0150371	Sterimol/B1: 2.37451	Sterimol/B2: 2.376	Sterimol/B3: 3.56866
Sterimol/B4: 4.29465	Sterimol/L: 12.5722

Surface and Volume Properties
Accessible surface: 368.998	Positive charged surface: 262.526	Negative charged surface: 106.472	Volume: 161.375
Hydrophobic surface: 310.773	Hydrophilic surface: 58.225

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