MMsINC Database Search


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MMsINC code: MMs00108459

Type: Neutral
Formula: C₁₃H₁₂N₂O₂

SMILES:

O(C)c1ccccc1NC(=O)c1cccnc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.9756 kcal/mol

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

Topological Properties
Globularity: 0.0165624	Sterimol/B1: 2.3801	Sterimol/B2: 2.53704	Sterimol/B3: 2.80745
Sterimol/B4: 7.4154	Sterimol/L: 13.6856

Surface and Volume Properties
Accessible surface: 446.077	Positive charged surface: 307.916	Negative charged surface: 138.161	Volume: 219.5
Hydrophobic surface: 392.003	Hydrophilic surface: 54.074

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.