MMsINC Database Search


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MMsINC code: MMs00573814

Type: Neutral
Formula: C₁₂H₁₂N₂O

SMILES:

O1Cc2c(nc3c(cccc3)c2N)C1C

InChI:

InChI=1/C12H12N2O/c1-7-12-9(6-15-7)11(13)8-4-2-3-5-10(8)14-12/h2-5,7H,6H2,1H3,(H2,13,14)/t7-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.7045 kcal/mol

Physical Properties
Molecular Weight: 200.241 g/mol	logS: -2.41303	SlogP: 2.7701	Reactive groups: 0

Topological Properties
Globularity: 0.0380546	Sterimol/B1: 2.52557	Sterimol/B2: 2.80886	Sterimol/B3: 3.37568
Sterimol/B4: 6.36699	Sterimol/L: 12.0256

Surface and Volume Properties
Accessible surface: 398.814	Positive charged surface: 262.477	Negative charged surface: 130.739	Volume: 195
Hydrophobic surface: 285.045	Hydrophilic surface: 113.769

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.