MMsINC Database Search


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MMsINC code: MMs03725122

Type: Neutral
Formula: C₁₂H₁₂N₂O

SMILES:

O=C(N)c1cc(nc2c1cccc2)CC

InChI:

InChI=1/C12H12N2O/c1-2-8-7-10(12(13)15)9-5-3-4-6-11(9)14-8/h3-7H,2H2,1H3,(H2,13,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.8066 kcal/mol

Physical Properties
Molecular Weight: 200.241 g/mol	logS: -2.7407	SlogP: 1.89607	Reactive groups: 0

Topological Properties
Globularity: 0.0389044	Sterimol/B1: 2.46332	Sterimol/B2: 3.55629	Sterimol/B3: 3.70953
Sterimol/B4: 6.9713	Sterimol/L: 11.9916

Surface and Volume Properties
Accessible surface: 404.442	Positive charged surface: 248.831	Negative charged surface: 150.341	Volume: 196.625
Hydrophobic surface: 273.944	Hydrophilic surface: 130.498

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.