MMsINC Database Search


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MMsINC code: MMs00755788

Type: Neutral
Formula: C₂₀H₁₄N₂O

SMILES:

O=C(c1cc2nc([nH]c2cc1)-c1ccccc1)c1ccccc1

InChI:

InChI=1/C20H14N2O/c23-19(14-7-3-1-4-8-14)16-11-12-17-18(13-16)22-20(21-17)15-9-5-2-6-10-15/h1-13H,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.5037 kcal/mol

Physical Properties
Molecular Weight: 298.345 g/mol	logS: -6.56305	SlogP: 4.4609	Reactive groups: 0

Topological Properties
Globularity: 0.0167718	Sterimol/B1: 2.61884	Sterimol/B2: 3.30918	Sterimol/B3: 4.04999
Sterimol/B4: 4.11642	Sterimol/L: 18.6018

Surface and Volume Properties
Accessible surface: 542.296	Positive charged surface: 286.84	Negative charged surface: 255.456	Volume: 291.125
Hydrophobic surface: 472.87	Hydrophilic surface: 69.426

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.