MMsINC Database Search


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MMsINC code: MMs00835717

Type: Neutral
Formula: C₁₆H₁₄N₂O

SMILES:

O(C)c1ccc(Nc2c3c(ncc2)cccc3)cc1

InChI:

InChI=1/C16H14N2O/c1-19-13-8-6-12(7-9-13)18-16-10-11-17-15-5-3-2-4-14(15)16/h2-11H,1H3,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.4144 kcal/mol

Physical Properties
Molecular Weight: 250.301 g/mol	logS: -3.64412	SlogP: 3.987	Reactive groups: 0

Topological Properties
Globularity: 0.0266525	Sterimol/B1: 2.55058	Sterimol/B2: 3.30213	Sterimol/B3: 3.97853
Sterimol/B4: 5.16057	Sterimol/L: 16.3569

Surface and Volume Properties
Accessible surface: 482.504	Positive charged surface: 314.348	Negative charged surface: 162.193	Volume: 249.875
Hydrophobic surface: 438.865	Hydrophilic surface: 43.639

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.