MMsINC Database Search


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MMsINC code: MMs00005290

Type: Neutral
Formula: C₁₂H₁₀N₂O₂

SMILES:

OC(C(=O)c1ncccc1)c1ncccc1

InChI:

InChI=1/C12H10N2O2/c15-11(9-5-1-3-7-13-9)12(16)10-6-2-4-8-14-10/h1-8,11,15H/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.4366 kcal/mol

Physical Properties
Molecular Weight: 214.224 g/mol	logS: -1.04471	SlogP: 1.4884	Reactive groups: 0

Topological Properties
Globularity: 0.0946957	Sterimol/B1: 2.77238	Sterimol/B2: 3.6455	Sterimol/B3: 3.83609
Sterimol/B4: 4.93465	Sterimol/L: 12.3898

Surface and Volume Properties
Accessible surface: 412.898	Positive charged surface: 257.564	Negative charged surface: 155.334	Volume: 202.75
Hydrophobic surface: 333.425	Hydrophilic surface: 79.473

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.