MMsINC Database Search


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MMsINC code: MMs00110458

Type: Neutral
Formula: C₁₈H₁₄N₂O

SMILES:

O=C(Nc1cccnc1)c1ccc(cc1)-c1ccccc1

InChI:

InChI=1/C18H14N2O/c21-18(20-17-7-4-12-19-13-17)16-10-8-15(9-11-16)14-5-2-1-3-6-14/h1-13H,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.27 kcal/mol

Physical Properties
Molecular Weight: 274.323 g/mol	logS: -4.52311	SlogP: 4.0009	Reactive groups: 0

Topological Properties
Globularity: 0.00601357	Sterimol/B1: 2.5708	Sterimol/B2: 2.63329	Sterimol/B3: 3.57704
Sterimol/B4: 4.25506	Sterimol/L: 18.4609

Surface and Volume Properties
Accessible surface: 522.077	Positive charged surface: 290.157	Negative charged surface: 220.849	Volume: 271.375
Hydrophobic surface: 470.612	Hydrophilic surface: 51.465

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.