MMsINC Database Search


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MMsINC code: MMs00597896

Type: Neutral
Formula: C₁₇H₁₄N₂O₂

SMILES:

O=C1N(N(C(C)=C1C=O)c1ccccc1)c1ccccc1

InChI:

InChI=1/C17H14N2O2/c1-13-16(12-20)17(21)19(15-10-6-3-7-11-15)18(13)14-8-4-2-5-9-14/h2-12H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.43 kcal/mol

Physical Properties
Molecular Weight: 278.311 g/mol	logS: -3.84742	SlogP: 2.9277	Reactive groups: 1

Topological Properties
Globularity: 0.117083	Sterimol/B1: 3.09083	Sterimol/B2: 3.51013	Sterimol/B3: 6.03807
Sterimol/B4: 6.12778	Sterimol/L: 12.4579

Surface and Volume Properties
Accessible surface: 482.762	Positive charged surface: 272.487	Negative charged surface: 210.276	Volume: 269.125
Hydrophobic surface: 386.215	Hydrophilic surface: 96.547

Pharmacophoric Properties
Hydrogen bond donors: 0	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.