MMsINC Database Search


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MMsINC code: MMs00847092

Type: Neutral
Formula: C₁₆H₁₄N₂O₂

SMILES:

O=C1N(c2ccc(cc2C)C)C(=O)c2c1c(N)ccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.8549 kcal/mol

Physical Properties
Molecular Weight: 266.3 g/mol	logS: -4.11386	SlogP: 2.68624	Reactive groups: 0

Topological Properties
Globularity: 0.116347	Sterimol/B1: 3.57342	Sterimol/B2: 4.04319	Sterimol/B3: 4.57233
Sterimol/B4: 4.83672	Sterimol/L: 14.7122

Surface and Volume Properties
Accessible surface: 486.425	Positive charged surface: 276.623	Negative charged surface: 209.802	Volume: 253.875
Hydrophobic surface: 372.588	Hydrophilic surface: 113.837

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.