MMsINC Database Search


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MMsINC code: MMs02388497

Type: Neutral
Formula: C₁₄H₁₁NO₂

SMILES:

O=C(\C=C(\O)/c1ccccc1)c1ncccc1

InChI:

InChI=1/C14H11NO2/c16-13(11-6-2-1-3-7-11)10-14(17)12-8-4-5-9-15-12/h1-10,16H/b13-10-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.247 kcal/mol

Physical Properties
Molecular Weight: 225.247 g/mol	logS: -2.53237	SlogP: 2.8634	Reactive groups: 1

Topological Properties
Globularity: 0.000620582	Sterimol/B1: 2.11935	Sterimol/B2: 2.3192	Sterimol/B3: 3.27024
Sterimol/B4: 5.22222	Sterimol/L: 14.6183

Surface and Volume Properties
Accessible surface: 451.353	Positive charged surface: 255.999	Negative charged surface: 195.354	Volume: 219.125
Hydrophobic surface: 379.07	Hydrophilic surface: 72.283

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs02388498 NCID-ZINC04430796	MMs02388501 NCID-ZINC04430796	MMs02388500 NCID-ZINC04430796
MMs02388499 NCID-ZINC04430796