MMsINC Database Search


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MMsINC code: MMs02544849

Type: Neutral
Formula: C₁₃H₁₂N₂O₂

SMILES:

O(c1ccc(cc1)C(=O)NN)c1ccccc1

InChI:

InChI=1/C13H12N2O2/c14-15-13(16)10-6-8-12(9-7-10)17-11-4-2-1-3-5-11/h1-9H,14H2,(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.5798 kcal/mol

Physical Properties
Molecular Weight: 228.251 g/mol	logS: -3.39964	SlogP: 2.0824	Reactive groups: 0

Topological Properties
Globularity: 0.0825318	Sterimol/B1: 2.61617	Sterimol/B2: 2.94085	Sterimol/B3: 4.24487
Sterimol/B4: 4.9435	Sterimol/L: 15.1898

Surface and Volume Properties
Accessible surface: 449.388	Positive charged surface: 254.78	Negative charged surface: 194.608	Volume: 219.75
Hydrophobic surface: 320.159	Hydrophilic surface: 129.229

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.