MMsINC Database Search


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MMsINC code: MMs02714033

Type: Neutral
Formula: C₁₈H₁₄N₂O

SMILES:

O=C(Nc1ccncc1)c1ccccc1-c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.5585 kcal/mol

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

Topological Properties
Globularity: 0.0703877	Sterimol/B1: 2.56032	Sterimol/B2: 3.27551	Sterimol/B3: 3.40146
Sterimol/B4: 9.56001	Sterimol/L: 13.1256

Surface and Volume Properties
Accessible surface: 504.621	Positive charged surface: 311.833	Negative charged surface: 190.432	Volume: 272.75
Hydrophobic surface: 466.576	Hydrophilic surface: 38.045

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.