MMsINC Database Search


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MMsINC code: MMs03313571

Type: Neutral
Formula: C₁₃H₁₂N₂O

SMILES:

O\N=C(\c1ccc(N)cc1)/c1ccccc1

InChI:

InChI=1/C13H12N2O/c14-12-8-6-11(7-9-12)13(15-16)10-4-2-1-3-5-10/h1-9,16H,14H2/b15-13-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.955 kcal/mol

Physical Properties
Molecular Weight: 212.252 g/mol	logS: -2.99379	SlogP: 2.4954	Reactive groups: 0

Topological Properties
Globularity: 0.0466045	Sterimol/B1: 2.46555	Sterimol/B2: 3.01831	Sterimol/B3: 3.09424
Sterimol/B4: 6.76973	Sterimol/L: 13.1877

Surface and Volume Properties
Accessible surface: 422.664	Positive charged surface: 256.685	Negative charged surface: 165.979	Volume: 210.875
Hydrophobic surface: 294.547	Hydrophilic surface: 128.117

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.