MMsINC Database Search


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MMsINC code: MMs02339142

Type: Neutral
Formula: C₉H₁₂N₂O

SMILES:

O=C(Nc1nc(cc(c1)C)C)C

InChI:

InChI=1/C9H12N2O/c1-6-4-7(2)10-9(5-6)11-8(3)12/h4-5H,1-3H3,(H,10,11,12)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.0092 kcal/mol

Physical Properties
Molecular Weight: 164.208 g/mol	logS: -1.43476	SlogP: 1.65684	Reactive groups: 0

Topological Properties
Globularity: 0.0279971	Sterimol/B1: 2.38929	Sterimol/B2: 2.51982	Sterimol/B3: 2.55666
Sterimol/B4: 6.76303	Sterimol/L: 11.5976

Surface and Volume Properties
Accessible surface: 384.588	Positive charged surface: 248.715	Negative charged surface: 135.873	Volume: 170
Hydrophobic surface: 318.331	Hydrophilic surface: 66.257

Pharmacophoric Properties
Hydrogen bond donors: 1	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.