MMsINC Database Search


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MMsINC code: MMs00799243

Type: Neutral
Formula: C₁₅H₁₄N₂O₂

SMILES:

O(CC=C)c1ccc(cc1)C(=O)Nc1ccncc1

InChI:

InChI=1/C15H14N2O2/c1-2-11-19-14-5-3-12(4-6-14)15(18)17-13-7-9-16-10-8-13/h2-10H,1,11H2,(H,16,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.741 kcal/mol

Physical Properties
Molecular Weight: 254.289 g/mol	logS: -2.64334	SlogP: 2.8987	Reactive groups: 0

Topological Properties
Globularity: 0.0199	Sterimol/B1: 2.2335	Sterimol/B2: 2.90912	Sterimol/B3: 3.26974
Sterimol/B4: 5.25732	Sterimol/L: 17.7206

Surface and Volume Properties
Accessible surface: 505.705	Positive charged surface: 316.507	Negative charged surface: 189.198	Volume: 250.625
Hydrophobic surface: 384.075	Hydrophilic surface: 121.63

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.