MMsINC Database Search


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MMsINC code: MMs03195203

Type: Neutral
Formula: C₉H₁₀N₂O

SMILES:

Oc1c(c2[nH]cnc2cc1C)C

InChI:

InChI=1/C9H10N2O/c1-5-3-7-8(11-4-10-7)6(2)9(5)12/h3-4,12H,1-2H3,(H,10,11)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.3017 kcal/mol

Physical Properties
Molecular Weight: 162.192 g/mol	logS: -1.76357	SlogP: 1.88534	Reactive groups: 0

Topological Properties
Globularity: 0.0355777	Sterimol/B1: 2.50673	Sterimol/B2: 2.54388	Sterimol/B3: 3.35279
Sterimol/B4: 5.27815	Sterimol/L: 10.3236

Surface and Volume Properties
Accessible surface: 345.723	Positive charged surface: 236.928	Negative charged surface: 108.796	Volume: 159.875
Hydrophobic surface: 261.79	Hydrophilic surface: 83.933

Pharmacophoric Properties
Hydrogen bond donors: 3	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.