MMsINC Database Search


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MMsINC code: MMs00087988

Type: Neutral
Formula: C₁₈H₁₂N₂O₂

SMILES:

O=C1N(C(=O)c2c3c1ccc(N)c3ccc2)c1ccccc1

InChI:

InChI=1/C18H12N2O2/c19-15-10-9-14-16-12(15)7-4-8-13(16)17(21)20(18(14)22)11-5-2-1-3-6-11/h1-10H,19H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.241 kcal/mol

Physical Properties
Molecular Weight: 288.306 g/mol	logS: -5.35735	SlogP: 3.2226	Reactive groups: 0

Topological Properties
Globularity: 0.0569787	Sterimol/B1: 3.62225	Sterimol/B2: 3.6232	Sterimol/B3: 4.55124
Sterimol/B4: 5.22538	Sterimol/L: 15.0269

Surface and Volume Properties
Accessible surface: 490.117	Positive charged surface: 262.833	Negative charged surface: 215.908	Volume: 266.375
Hydrophobic surface: 376.386	Hydrophilic surface: 113.731

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.