MMsINC Database Search


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MMsINC code: MMs02469178

Type: Neutral
Formula: C₁₅H₁₂N₂O₂

SMILES:

O(C)c1cc2c(NC(=CC2=O)c2ncccc2)cc1

InChI:

InChI=1/C15H12N2O2/c1-19-10-5-6-12-11(8-10)15(18)9-14(17-12)13-4-2-3-7-16-13/h2-9H,1H3,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.2118 kcal/mol

Physical Properties
Molecular Weight: 252.273 g/mol	logS: -2.91952	SlogP: 2.7395	Reactive groups: 1

Topological Properties
Globularity: 0.00344362	Sterimol/B1: 2.37455	Sterimol/B2: 2.37555	Sterimol/B3: 3.89414
Sterimol/B4: 5.41599	Sterimol/L: 16.2956

Surface and Volume Properties
Accessible surface: 469.281	Positive charged surface: 300.911	Negative charged surface: 168.37	Volume: 238.5
Hydrophobic surface: 387.758	Hydrophilic surface: 81.523

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.