MMsINC Database Search


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MMsINC code: MMs02428131

Type: Neutral
Formula: C₁₈H₁₂N₂O

SMILES:

O=C1NC(=Nc2c1cccc2)c1c2c(ccc1)cccc2

InChI:

InChI=1/C18H12N2O/c21-18-15-9-3-4-11-16(15)19-17(20-18)14-10-5-7-12-6-1-2-8-13(12)14/h1-11H,(H,19,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.2822 kcal/mol

Physical Properties
Molecular Weight: 272.307 g/mol	logS: -5.83723	SlogP: 3.6615	Reactive groups: 0

Topological Properties
Globularity: 0.000890259	Sterimol/B1: 2.11891	Sterimol/B2: 2.30248	Sterimol/B3: 2.55837
Sterimol/B4: 7.29183	Sterimol/L: 14.2318

Surface and Volume Properties
Accessible surface: 476.454	Positive charged surface: 238.523	Negative charged surface: 226.86	Volume: 261.5
Hydrophobic surface: 404.661	Hydrophilic surface: 71.793

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.