MMsINC Database Search


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MMsINC code: MMs00351028

Type: Neutral
Formula: C₁₆H₁₂N₂O₂

SMILES:

OC(=O)c1ccc(cc1)\C=C\c1[nH]c2c(n1)cccc2

InChI:

InChI=1/C16H12N2O2/c19-16(20)12-8-5-11(6-9-12)7-10-15-17-13-3-1-2-4-14(13)18-15/h1-10H,(H,17,18)(H,19,20)/b10-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.5648 kcal/mol

Physical Properties
Molecular Weight: 264.284 g/mol	logS: -3.85308	SlogP: 3.4315	Reactive groups: 0

Topological Properties
Globularity: 2.40548e-07	Sterimol/B1: 2.09851	Sterimol/B2: 2.1018	Sterimol/B3: 3.414
Sterimol/B4: 4.4711	Sterimol/L: 17.7703

Surface and Volume Properties
Accessible surface: 512.913	Positive charged surface: 271.051	Negative charged surface: 241.862	Volume: 255.125
Hydrophobic surface: 372.255	Hydrophilic surface: 140.658

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	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

MMs00351029
ASINEX-ZINC04541105