MMsINC Database Search


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MMsINC code: MMs00280349

Type: Neutral
Formula: C₁₆H₁₄N₂O₃

SMILES:

Oc1ccccc1C(=O)NN\C=C\C(=O)c1ccccc1

InChI:

InChI=1/C16H14N2O3/c19-14(12-6-2-1-3-7-12)10-11-17-18-16(21)13-8-4-5-9-15(13)20/h1-11,17,20H,(H,18,21)/b11-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.8525 kcal/mol

Physical Properties
Molecular Weight: 282.299 g/mol	logS: -3.23817	SlogP: 2.0232	Reactive groups: 1

Topological Properties
Globularity: 0.000756125	Sterimol/B1: 2.14997	Sterimol/B2: 2.18243	Sterimol/B3: 3.64707
Sterimol/B4: 4.75974	Sterimol/L: 18.7108

Surface and Volume Properties
Accessible surface: 539.446	Positive charged surface: 273.42	Negative charged surface: 266.027	Volume: 268.125
Hydrophobic surface: 402.705	Hydrophilic surface: 136.741

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs00280350
ASINEX-ZINC02893262