MMsINC Database Search


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MMsINC code: MMs02213698

Type: Neutral
Formula: C₁₂H₁₂N₂O₂

SMILES:

OC(C(O)c1ccncc1)c1ccncc1

InChI:

InChI=1/C12H12N2O2/c15-11(9-1-5-13-6-2-9)12(16)10-3-7-14-8-4-10/h1-8,11-12,15-16H/t11-,12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.0689 kcal/mol

Physical Properties
Molecular Weight: 216.24 g/mol	logS: -0.20498	SlogP: 1.4346	Reactive groups: 0

Topological Properties
Globularity: 0.0495211	Sterimol/B1: 2.43695	Sterimol/B2: 2.84587	Sterimol/B3: 3.58111
Sterimol/B4: 4.79801	Sterimol/L: 12.8303

Surface and Volume Properties
Accessible surface: 412.506	Positive charged surface: 296.738	Negative charged surface: 115.768	Volume: 208.25
Hydrophobic surface: 316.172	Hydrophilic surface: 96.334

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.