MMsINC Database Search


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MMsINC code: MMs00812479

Type: Neutral
Formula: C₁₃H₁₂N₂O

SMILES:

O\C(=N\c1ccccc1)\Nc1ccccc1

InChI:

InChI=1/C13H12N2O/c16-13(14-11-7-3-1-4-8-11)15-12-9-5-2-6-10-12/h1-10H,(H2,14,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.4637 kcal/mol

Physical Properties
Molecular Weight: 212.252 g/mol	logS: -3.17009	SlogP: 3.3442	Reactive groups: 0

Topological Properties
Globularity: 0.0758309	Sterimol/B1: 2.96383	Sterimol/B2: 3.3319	Sterimol/B3: 3.73855
Sterimol/B4: 4.44082	Sterimol/L: 14.3527

Surface and Volume Properties
Accessible surface: 446.619	Positive charged surface: 251.404	Negative charged surface: 195.216	Volume: 211.5
Hydrophobic surface: 381.389	Hydrophilic surface: 65.23

Pharmacophoric Properties
Hydrogen bond donors: 2	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.