MMsINC Database Search


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MMsINC code: MMs00075402

Type: Neutral
Formula: C₁₆H₁₄N₂O₂

SMILES:

Oc1ccc(N2C(=Nc3c(cccc3)C2=O)CC)cc1

InChI:

InChI=1/C16H14N2O2/c1-2-15-17-14-6-4-3-5-13(14)16(20)18(15)11-7-9-12(19)10-8-11/h3-10,19H,2H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.9039 kcal/mol

Physical Properties
Molecular Weight: 266.3 g/mol	logS: -3.7565	SlogP: 3.4926	Reactive groups: 0

Topological Properties
Globularity: 0.0792125	Sterimol/B1: 2.32989	Sterimol/B2: 3.52405	Sterimol/B3: 3.65273
Sterimol/B4: 8.12144	Sterimol/L: 14.7877

Surface and Volume Properties
Accessible surface: 488.921	Positive charged surface: 298.838	Negative charged surface: 190.083	Volume: 254.625
Hydrophobic surface: 377.059	Hydrophilic surface: 111.862

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.