MMsINC Database Search


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MMsINC code: MMs00075236

Type: Neutral
Formula: C₁₅H₁₂N₂O₂

SMILES:

Oc1cc(N2C(=Nc3c(cccc3)C2=O)C)ccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.1833 kcal/mol

Physical Properties
Molecular Weight: 252.273 g/mol	logS: -3.55473	SlogP: 3.1025	Reactive groups: 0

Topological Properties
Globularity: 0.103277	Sterimol/B1: 2.4502	Sterimol/B2: 3.78963	Sterimol/B3: 3.97271
Sterimol/B4: 6.60096	Sterimol/L: 14.1451

Surface and Volume Properties
Accessible surface: 461.736	Positive charged surface: 265.306	Negative charged surface: 196.43	Volume: 237.75
Hydrophobic surface: 365.336	Hydrophilic surface: 96.4

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.