MMsINC Database Search


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MMsINC code: MMs00063515

Type: Neutral
Formula: C₁₈H₁₄N₂O

SMILES:

O=C(Nc1cccnc1)c1ccccc1-c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.331 kcal/mol

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

Topological Properties
Globularity: 0.0785985	Sterimol/B1: 2.56295	Sterimol/B2: 3.27349	Sterimol/B3: 3.46449
Sterimol/B4: 9.57565	Sterimol/L: 13.38

Surface and Volume Properties
Accessible surface: 513.217	Positive charged surface: 320.223	Negative charged surface: 190.681	Volume: 272.125
Hydrophobic surface: 480.537	Hydrophilic surface: 32.68

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.