MMsINC Database Search


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MMsINC code: MMs00067921

Type: Neutral
Formula: C₁₇H₁₆N₂O

SMILES:

O=C(N\N=C\c1ccccc1)C1CC1c1ccccc1

InChI:

InChI=1/C17H16N2O/c20-17(19-18-12-13-7-3-1-4-8-13)16-11-15(16)14-9-5-2-6-10-14/h1-10,12,15-16H,11H2,(H,19,20)/b18-12+/t15-,16+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.8531 kcal/mol

Physical Properties
Molecular Weight: 264.328 g/mol	logS: -3.58127	SlogP: 2.9404	Reactive groups: 0

Topological Properties
Globularity: 0.0371533	Sterimol/B1: 2.99225	Sterimol/B2: 3.27423	Sterimol/B3: 4.29798
Sterimol/B4: 4.35904	Sterimol/L: 18.5038

Surface and Volume Properties
Accessible surface: 543.777	Positive charged surface: 305.673	Negative charged surface: 238.104	Volume: 270.875
Hydrophobic surface: 446.367	Hydrophilic surface: 97.41

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.