MMsINC Database Search


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MMsINC code: MMs00139526

Type: Neutral
Formula: C₁₄H₁₂N₂O₂

SMILES:

o1c2c(nc1-c1cc(N)ccc1)cc(OC)cc2

InChI:

InChI=1/C14H12N2O2/c1-17-11-5-6-13-12(8-11)16-14(18-13)9-3-2-4-10(15)7-9/h2-8H,15H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.8994 kcal/mol

Physical Properties
Molecular Weight: 240.262 g/mol	logS: -4.47181	SlogP: 3.0856	Reactive groups: 0

Topological Properties
Globularity: 0.00313707	Sterimol/B1: 2.37419	Sterimol/B2: 2.37493	Sterimol/B3: 4.10685
Sterimol/B4: 4.19112	Sterimol/L: 16.0589

Surface and Volume Properties
Accessible surface: 473.011	Positive charged surface: 311.833	Negative charged surface: 161.177	Volume: 230.375
Hydrophobic surface: 361.863	Hydrophilic surface: 111.148

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.