MMsINC Database Search


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MMsINC code: MMs02819050

Type: Neutral
Formula: C₁₂H₁₂N₂O

SMILES:

O=C(Nc1nc2c(cccc2)c(c1)C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.7408 kcal/mol

Physical Properties
Molecular Weight: 200.241 g/mol	logS: -2.96805	SlogP: 2.50162	Reactive groups: 0

Topological Properties
Globularity: 0.0139125	Sterimol/B1: 2.29546	Sterimol/B2: 2.42727	Sterimol/B3: 2.50496
Sterimol/B4: 7.56093	Sterimol/L: 12.7989

Surface and Volume Properties
Accessible surface: 412.98	Positive charged surface: 245.178	Negative charged surface: 162.492	Volume: 200.125
Hydrophobic surface: 337.451	Hydrophilic surface: 75.529

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.