MMsINC Database Search


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MMsINC code: MMs02297228

Type: Neutral
Formula: C₁₄H₁₂N₂O

SMILES:

o1c2c(nc1-c1ccc(NC)cc1)cccc2

InChI:

InChI=1/C14H12N2O/c1-15-11-8-6-10(7-9-11)14-16-12-4-2-3-5-13(12)17-14/h2-9,15H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.9054 kcal/mol

Physical Properties
Molecular Weight: 224.263 g/mol	logS: -4.49701	SlogP: 3.5365	Reactive groups: 0

Topological Properties
Globularity: 0.00344991	Sterimol/B1: 2.37461	Sterimol/B2: 2.37539	Sterimol/B3: 3.36334
Sterimol/B4: 4.72567	Sterimol/L: 15.9437

Surface and Volume Properties
Accessible surface: 462.316	Positive charged surface: 298.244	Negative charged surface: 164.072	Volume: 222.125
Hydrophobic surface: 399.704	Hydrophilic surface: 62.612

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.