MMsINC Database Search


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MMsINC code: MMs02628058

Type: Neutral
Formula: C₁₆H₁₆N₂O

SMILES:

O(Cc1nn(c2c1cccc2)C)c1ccc(cc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.6287 kcal/mol

Physical Properties
Molecular Weight: 252.317 g/mol	logS: -4.00673	SlogP: 4.08632	Reactive groups: 0

Topological Properties
Globularity: 0.0583755	Sterimol/B1: 3.47969	Sterimol/B2: 3.9327	Sterimol/B3: 5.0154
Sterimol/B4: 5.07265	Sterimol/L: 15.52

Surface and Volume Properties
Accessible surface: 517.089	Positive charged surface: 316.608	Negative charged surface: 195.44	Volume: 259.25
Hydrophobic surface: 487.656	Hydrophilic surface: 29.433

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.