MMsINC Database Search


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MMsINC code: MMs02398809

Type: Neutral
Formula: C₁₆H₁₆N₂O₂

SMILES:

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

InChI:

InChI=1/C16H16N2O2/c19-17-15(11-13-7-3-1-4-8-13)16(18-20)12-14-9-5-2-6-10-14/h1-10,19-20H,11-12H2/b17-15+,18-16+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.4289 kcal/mol

Physical Properties
Molecular Weight: 268.316 g/mol	logS: -3.54242	SlogP: 3.13214	Reactive groups: 0

Topological Properties
Globularity: 0.359136	Sterimol/B1: 2.50165	Sterimol/B2: 4.09553	Sterimol/B3: 5.37672
Sterimol/B4: 6.07954	Sterimol/L: 11.5504

Surface and Volume Properties
Accessible surface: 504.288	Positive charged surface: 319.811	Negative charged surface: 184.478	Volume: 267.125
Hydrophobic surface: 395.39	Hydrophilic surface: 108.898

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.