MMsINC Database Search


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MMsINC code: MMs00138210

Type: Neutral
Formula: C₁₄H₁₂N₂O₂

SMILES:

o1c2cc(ccc2nc1-c1cc(N)ccc1O)C

InChI:

InChI=1/C14H12N2O2/c1-8-2-4-11-13(6-8)18-14(16-11)10-7-9(15)3-5-12(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)=60.5381 kcal/mol

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

Topological Properties
Globularity: 0.0051296	Sterimol/B1: 2.16108	Sterimol/B2: 2.50822	Sterimol/B3: 3.79082
Sterimol/B4: 4.97679	Sterimol/L: 14.9029

Surface and Volume Properties
Accessible surface: 466.551	Positive charged surface: 290.549	Negative charged surface: 176.002	Volume: 228.25
Hydrophobic surface: 331.368	Hydrophilic surface: 135.183

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.