MMsINC Database Search


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MMsINC code: MMs00075239

Type: Neutral
Formula: C₁₅H₁₂N₂O₂

SMILES:

Oc1ccccc1N1C(=Nc2c(cccc2)C1=O)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.0238 kcal/mol

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

Topological Properties
Globularity: 0.112557	Sterimol/B1: 2.45077	Sterimol/B2: 3.49498	Sterimol/B3: 4.29317
Sterimol/B4: 6.57477	Sterimol/L: 14.1512

Surface and Volume Properties
Accessible surface: 454.099	Positive charged surface: 250.992	Negative charged surface: 203.107	Volume: 239.375
Hydrophobic surface: 375.972	Hydrophilic surface: 78.127

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.