MMsINC Database Search


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MMsINC code: MMs02673595

Type: Neutral
Formula: C₉H₁₂N₂O

SMILES:

O=C(Nc1ccccc1CC)N

InChI:

InChI=1/C9H12N2O/c1-2-7-5-3-4-6-8(7)11-9(10)12/h3-6H,2H2,1H3,(H3,10,11,12)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=16.2541 kcal/mol

Physical Properties
Molecular Weight: 164.208 g/mol	logS: -2.20987	SlogP: 1.73957	Reactive groups: 0

Topological Properties
Globularity: 0.0862416	Sterimol/B1: 2.15726	Sterimol/B2: 2.5426	Sterimol/B3: 3.44647
Sterimol/B4: 7.50252	Sterimol/L: 10.6254

Surface and Volume Properties
Accessible surface: 368.622	Positive charged surface: 233.749	Negative charged surface: 134.873	Volume: 167.875
Hydrophobic surface: 233.586	Hydrophilic surface: 135.036

Pharmacophoric Properties
Hydrogen bond donors: 2	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: no related molecules available.