MMsINC Database Search


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MMsINC code: MMs00603153

Type: Neutral
Formula: C₁₅H₁₄N₂O

SMILES:

O=C(N)c1cc(\N=C\c2ccccc2C)ccc1

InChI:

InChI=1/C15H14N2O/c1-11-5-2-3-6-13(11)10-17-14-8-4-7-12(9-14)15(16)18/h2-10H,1H3,(H2,16,18)/b17-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.9925 kcal/mol

Physical Properties
Molecular Weight: 238.29 g/mol	logS: -4.03566	SlogP: 2.84452	Reactive groups: 0

Topological Properties
Globularity: 0.0290882	Sterimol/B1: 2.49149	Sterimol/B2: 2.53085	Sterimol/B3: 3.38264
Sterimol/B4: 6.2435	Sterimol/L: 15.4607

Surface and Volume Properties
Accessible surface: 469.169	Positive charged surface: 273.597	Negative charged surface: 195.572	Volume: 238.625
Hydrophobic surface: 354.611	Hydrophilic surface: 114.558

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.