MMsINC Database Search


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MMsINC code: MMs01073036

Type: Neutral
Formula: C₁₆H₁₆N₂O

SMILES:

O(Cc1ccccc1)c1cc2nc(n(c2cc1)C)C

InChI:

InChI=1/C16H16N2O/c1-12-17-15-10-14(8-9-16(15)18(12)2)19-11-13-6-4-3-5-7-13/h3-10H,11H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.0379 kcal/mol

Physical Properties
Molecular Weight: 252.317 g/mol	logS: -3.50916	SlogP: 4.08632	Reactive groups: 0

Topological Properties
Globularity: 0.043954	Sterimol/B1: 2.44528	Sterimol/B2: 3.61538	Sterimol/B3: 3.62197
Sterimol/B4: 5.48153	Sterimol/L: 16.77

Surface and Volume Properties
Accessible surface: 522.182	Positive charged surface: 320.544	Negative charged surface: 201.638	Volume: 260
Hydrophobic surface: 484.872	Hydrophilic surface: 37.31

Pharmacophoric Properties
Hydrogen bond donors: 0	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.