MMsINC Database Search


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MMsINC code: MMs00119936

Type: Neutral
Formula: C₁₆H₁₄N₂O

SMILES:

o1nc(nc1-c1ccccc1C)Cc1ccccc1

InChI:

InChI=1/C16H14N2O/c1-12-7-5-6-10-14(12)16-17-15(18-19-16)11-13-8-3-2-4-9-13/h2-10H,11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.3325 kcal/mol

Physical Properties
Molecular Weight: 250.301 g/mol	logS: -5.46058	SlogP: 3.63579	Reactive groups: 0

Topological Properties
Globularity: 0.0881467	Sterimol/B1: 2.03747	Sterimol/B2: 3.20473	Sterimol/B3: 4.49751
Sterimol/B4: 6.7101	Sterimol/L: 14.3994

Surface and Volume Properties
Accessible surface: 492.71	Positive charged surface: 282.073	Negative charged surface: 210.636	Volume: 251
Hydrophobic surface: 448.521	Hydrophilic surface: 44.189

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.