MMsINC Database Search


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MMsINC code: MMs00835943

Type: Neutral
Formula: C₁₄H₁₂N₂O

SMILES:

o1c2c(nc1-c1cccc(N)c1C)cccc2

InChI:

InChI=1/C14H12N2O/c1-9-10(5-4-6-11(9)15)14-16-12-7-2-3-8-13(12)17-14/h2-8H,15H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.8894 kcal/mol

Physical Properties
Molecular Weight: 224.263 g/mol	logS: -4.5819	SlogP: 3.38542	Reactive groups: 0

Topological Properties
Globularity: 0.0362999	Sterimol/B1: 2.04564	Sterimol/B2: 2.50779	Sterimol/B3: 3.3195
Sterimol/B4: 6.34771	Sterimol/L: 13.7583

Surface and Volume Properties
Accessible surface: 435.191	Positive charged surface: 260.277	Negative charged surface: 174.914	Volume: 219.875
Hydrophobic surface: 352.24	Hydrophilic surface: 82.951

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.