MMsINC Database Search


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MMsINC code: MMs02399072

Type: Neutral
Formula: C₁₄H₁₂N₂O₂

SMILES:

OC(=O)Cc1ccc(N=Nc2ccccc2)cc1

InChI:

InChI=1/C14H12N2O2/c17-14(18)10-11-6-8-13(9-7-11)16-15-12-4-2-1-3-5-12/h1-9H,10H2,(H,17,18)/b16-15+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.8159 kcal/mol

Physical Properties
Molecular Weight: 240.262 g/mol	logS: -3.30855	SlogP: 3.72907	Reactive groups: 0

Topological Properties
Globularity: 0.024287	Sterimol/B1: 2.92669	Sterimol/B2: 3.2396	Sterimol/B3: 3.92791
Sterimol/B4: 3.93657	Sterimol/L: 16.7154

Surface and Volume Properties
Accessible surface: 483.221	Positive charged surface: 266.683	Negative charged surface: 216.538	Volume: 233.375
Hydrophobic surface: 390.011	Hydrophilic surface: 93.21

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs02399073
NCID-ZINC04742446