MMsINC Database Search


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MMsINC code: MMs00833967

Type: Neutral
Formula: C₁₄H₁₂N₂O

SMILES:

o1c2c(nc1-c1ccc(N)cc1)cc(cc2)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.1506 kcal/mol

Physical Properties
Molecular Weight: 224.263 g/mol	logS: -4.89535	SlogP: 3.38542	Reactive groups: 0

Topological Properties
Globularity: 0.00341124	Sterimol/B1: 2.10446	Sterimol/B2: 2.51233	Sterimol/B3: 2.86881
Sterimol/B4: 5.22609	Sterimol/L: 15.62

Surface and Volume Properties
Accessible surface: 457.657	Positive charged surface: 272.657	Negative charged surface: 184.999	Volume: 220.25
Hydrophobic surface: 357.871	Hydrophilic surface: 99.786

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.