MMsINC Database Search


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MMsINC code: MMs00812991

Type: Neutral
Formula: C₁₆H₁₆N₂O

SMILES:

O=C(N\N=C(\C)/c1ccccc1)Cc1ccccc1

InChI:

InChI=1/C16H16N2O/c1-13(15-10-6-3-7-11-15)17-18-16(19)12-14-8-4-2-5-9-14/h2-11H,12H2,1H3,(H,18,19)/b17-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.5687 kcal/mol

Physical Properties
Molecular Weight: 252.317 g/mol	logS: -3.90578	SlogP: 2.76947	Reactive groups: 0

Topological Properties
Globularity: 0.043819	Sterimol/B1: 1.969	Sterimol/B2: 3.61478	Sterimol/B3: 3.6218
Sterimol/B4: 7.08354	Sterimol/L: 16.6846

Surface and Volume Properties
Accessible surface: 517.924	Positive charged surface: 297.017	Negative charged surface: 220.907	Volume: 261.5
Hydrophobic surface: 464.467	Hydrophilic surface: 53.457

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.