MMsINC Database Search


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MMsINC code: MMs00610824

Type: Neutral
Formula: C₁₅H₁₂N₂O

SMILES:

O=C1N(C=Nc2c1cccc2)Cc1ccccc1

InChI:

InChI=1/C15H12N2O/c18-15-13-8-4-5-9-14(13)16-11-17(15)10-12-6-2-1-3-7-12/h1-9,11H,10H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.8606 kcal/mol

Physical Properties
Molecular Weight: 236.274 g/mol	logS: -3.74964	SlogP: 3.2688	Reactive groups: 0

Topological Properties
Globularity: 0.117913	Sterimol/B1: 2.24036	Sterimol/B2: 3.51925	Sterimol/B3: 4.6703
Sterimol/B4: 5.22469	Sterimol/L: 13.4408

Surface and Volume Properties
Accessible surface: 447.326	Positive charged surface: 257.686	Negative charged surface: 189.64	Volume: 232.625
Hydrophobic surface: 380.335	Hydrophilic surface: 66.991

Pharmacophoric Properties
Hydrogen bond donors: 0	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.