MMsINC Database Search


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MMsINC code: MMs03000759

Type: Neutral
Formula: C₁₃H₁₂N₂O₂

SMILES:

Oc1ccc(NC(=O)c2ccccc2N)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.5044 kcal/mol

Physical Properties
Molecular Weight: 228.251 g/mol	logS: -2.7138	SlogP: 2.2267	Reactive groups: 0

Topological Properties
Globularity: 0.0248819	Sterimol/B1: 2.22453	Sterimol/B2: 2.48985	Sterimol/B3: 3.12272
Sterimol/B4: 5.83238	Sterimol/L: 14.759

Surface and Volume Properties
Accessible surface: 444.551	Positive charged surface: 266.121	Negative charged surface: 178.43	Volume: 215.875
Hydrophobic surface: 312.398	Hydrophilic surface: 132.153

Pharmacophoric Properties
Hydrogen bond donors: 3	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.