MMsINC Database Search


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MMsINC code: MMs00619507

Type: Neutral
Formula: C₁₄H₁₂N₂O₂

SMILES:

Oc1ccc(O)cc1Cc1[nH]c2c(n1)cccc2

InChI:

InChI=1/C14H12N2O2/c17-10-5-6-13(18)9(7-10)8-14-15-11-3-1-2-4-12(11)16-14/h1-7,17-18H,8H2,(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.6467 kcal/mol

Physical Properties
Molecular Weight: 240.262 g/mol	logS: -2.71543	SlogP: 2.56487	Reactive groups: 0

Topological Properties
Globularity: 0.155553	Sterimol/B1: 3.1705	Sterimol/B2: 3.45745	Sterimol/B3: 4.25139
Sterimol/B4: 4.78304	Sterimol/L: 13.3317

Surface and Volume Properties
Accessible surface: 464.031	Positive charged surface: 285.201	Negative charged surface: 178.829	Volume: 225.625
Hydrophobic surface: 337.679	Hydrophilic surface: 126.352

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	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.