MMsINC Database Search


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MMsINC code: MMs01732945

Type: Neutral
Formula: C₁₅H₁₂N₂O

SMILES:

O=C1NC(=Nc2c1cccc2)c1ccc(cc1)C

InChI:

InChI=1/C15H12N2O/c1-10-6-8-11(9-7-10)14-16-13-5-3-2-4-12(13)15(18)17-14/h2-9H,1H3,(H,16,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.5252 kcal/mol

Physical Properties
Molecular Weight: 236.274 g/mol	logS: -4.43327	SlogP: 2.81672	Reactive groups: 0

Topological Properties
Globularity: 0.00387585	Sterimol/B1: 2.10433	Sterimol/B2: 2.51237	Sterimol/B3: 3.74493
Sterimol/B4: 5.19056	Sterimol/L: 15.1094

Surface and Volume Properties
Accessible surface: 456.469	Positive charged surface: 250.714	Negative charged surface: 205.755	Volume: 231.25
Hydrophobic surface: 381.513	Hydrophilic surface: 74.956

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.