MMsINC Database Search


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MMsINC code: MMs02655463

Type: Neutral
Formula: C₁₃H₁₂N₂O₂

SMILES:

O(C)c1cc(ccc1)C(=O)Nc1ccncc1

InChI:

InChI=1/C13H12N2O2/c1-17-12-4-2-3-10(9-12)13(16)15-11-5-7-14-8-6-11/h2-9H,1H3,(H,14,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.7598 kcal/mol

Physical Properties
Molecular Weight: 228.251 g/mol	logS: -2.14711	SlogP: 2.3425	Reactive groups: 0

Topological Properties
Globularity: 0.0163601	Sterimol/B1: 2.32204	Sterimol/B2: 2.77084	Sterimol/B3: 3.08899
Sterimol/B4: 5.15769	Sterimol/L: 15.1811

Surface and Volume Properties
Accessible surface: 448.701	Positive charged surface: 309.811	Negative charged surface: 138.891	Volume: 219.75
Hydrophobic surface: 383.537	Hydrophilic surface: 65.164

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.