MMsINC Database Search


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MMsINC code: MMs00140772

Type: Neutral
Formula: C₁₆H₁₄N₂O

SMILES:

O=C1N(C=Nc2c1cccc2)C(C)c1ccccc1

InChI:

InChI=1/C16H14N2O/c1-12(13-7-3-2-4-8-13)18-11-17-15-10-6-5-9-14(15)16(18)19/h2-12H,1H3/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.3501 kcal/mol

Physical Properties
Molecular Weight: 250.301 g/mol	logS: -4.07685	SlogP: 3.6589	Reactive groups: 0

Topological Properties
Globularity: 0.11865	Sterimol/B1: 2.29053	Sterimol/B2: 3.54933	Sterimol/B3: 4.22287
Sterimol/B4: 7.14099	Sterimol/L: 14.2181

Surface and Volume Properties
Accessible surface: 466.355	Positive charged surface: 258.02	Negative charged surface: 208.334	Volume: 249.25
Hydrophobic surface: 394.313	Hydrophilic surface: 72.042

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

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.