MMsINC Database Search


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MMsINC code: MMs00097785

Type: Neutral
Formula: C₁₆H₁₄N₂O

SMILES:

O=C(Cn1c2c(nc1C)cccc2)c1ccccc1

InChI:

InChI=1/C16H14N2O/c1-12-17-14-9-5-6-10-15(14)18(12)11-16(19)13-7-3-2-4-8-13/h2-10H,11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.5556 kcal/mol

Physical Properties
Molecular Weight: 250.301 g/mol	logS: -3.79013	SlogP: 3.49402	Reactive groups: 0

Topological Properties
Globularity: 0.0949067	Sterimol/B1: 2.30029	Sterimol/B2: 3.63788	Sterimol/B3: 3.82803
Sterimol/B4: 8.04743	Sterimol/L: 14.6868

Surface and Volume Properties
Accessible surface: 486.76	Positive charged surface: 262.743	Negative charged surface: 224.017	Volume: 251
Hydrophobic surface: 439.236	Hydrophilic surface: 47.524

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.