MMsINC Database Search


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MMsINC code: MMs03219988

Type: Neutral
Formula: C₁₆H₁₆N₂O

SMILES:

O=C(N\N=C(\C)/c1ccccc1)c1ccc(cc1)C

InChI:

InChI=1/C16H16N2O/c1-12-8-10-15(11-9-12)16(19)18-17-13(2)14-6-4-3-5-7-14/h3-11H,1-2H3,(H,18,19)/b17-13-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.506 kcal/mol

Physical Properties
Molecular Weight: 252.317 g/mol	logS: -4.31823	SlogP: 3.14902	Reactive groups: 0

Topological Properties
Globularity: 0.0320922	Sterimol/B1: 2.47229	Sterimol/B2: 3.33231	Sterimol/B3: 4.28694
Sterimol/B4: 5.9619	Sterimol/L: 14.2507

Surface and Volume Properties
Accessible surface: 497.302	Positive charged surface: 276.338	Negative charged surface: 220.964	Volume: 258.375
Hydrophobic surface: 435.616	Hydrophilic surface: 61.686

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.