MMsINC Database Search


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MMsINC code: MMs00078740

Type: Neutral
Formula: C₁₄H₁₂N₂O₂

SMILES:

o1c2c(nc1-c1ccc(N)cc1O)cc(cc2)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.4877 kcal/mol

Physical Properties
Molecular Weight: 240.262 g/mol	logS: -4.5334	SlogP: 3.09102	Reactive groups: 0

Topological Properties
Globularity: 0.00476436	Sterimol/B1: 2.10104	Sterimol/B2: 2.50487	Sterimol/B3: 2.99655
Sterimol/B4: 5.18659	Sterimol/L: 15.6198

Surface and Volume Properties
Accessible surface: 466.313	Positive charged surface: 289.751	Negative charged surface: 176.562	Volume: 227.25
Hydrophobic surface: 328.675	Hydrophilic surface: 137.638

Pharmacophoric Properties
Hydrogen bond donors: 2	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.