MMsINC Database Search


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MMsINC code: MMs02469324

Type: Neutral
Formula: C₁₄H₁₂N₂O₂

SMILES:

O(C)c1nc2NC(=CC(=O)c2c2c1cccc2)C

InChI:

InChI=1/C14H12N2O2/c1-8-7-11(17)12-9-5-3-4-6-10(9)14(18-2)16-13(12)15-8/h3-7H,1-2H3,(H,15,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.4395 kcal/mol

Physical Properties
Molecular Weight: 240.262 g/mol	logS: -3.50646	SlogP: 2.7554	Reactive groups: 1

Topological Properties
Globularity: 0.0128797	Sterimol/B1: 2.37495	Sterimol/B2: 2.3753	Sterimol/B3: 5.25438
Sterimol/B4: 5.74097	Sterimol/L: 12.9738

Surface and Volume Properties
Accessible surface: 442.745	Positive charged surface: 284.513	Negative charged surface: 147.161	Volume: 229
Hydrophobic surface: 362.393	Hydrophilic surface: 80.352

Pharmacophoric Properties
Hydrogen bond donors: 1	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.