MMsINC Database Search


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MMsINC code: MMs02963203

Type: Neutral
Formula: C₁₅H₁₄N₂O₂

SMILES:

Oc1ccccc1NC(CC(=O)c1cccnc1)=C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.1099 kcal/mol

Physical Properties
Molecular Weight: 254.289 g/mol	logS: -2.1042	SlogP: 2.9858	Reactive groups: 1

Topological Properties
Globularity: 0.143961	Sterimol/B1: 2.14258	Sterimol/B2: 2.16188	Sterimol/B3: 5.41059
Sterimol/B4: 7.17406	Sterimol/L: 13.6641

Surface and Volume Properties
Accessible surface: 488.788	Positive charged surface: 303.646	Negative charged surface: 185.141	Volume: 249.25
Hydrophobic surface: 355.667	Hydrophilic surface: 133.121

Pharmacophoric Properties
Hydrogen bond donors: 2	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.