MMsINC Database Search


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MMsINC code: MMs02399070

Type: Neutral
Formula: C₁₅H₁₄N₂O₂

SMILES:

OC(=O)Cc1ccc(N=Nc2ccc(cc2)C)cc1

InChI:

InChI=1/C15H14N2O2/c1-11-2-6-13(7-3-11)16-17-14-8-4-12(5-9-14)10-15(18)19/h2-9H,10H2,1H3,(H,18,19)/b17-16+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.5063 kcal/mol

Physical Properties
Molecular Weight: 254.289 g/mol	logS: -3.78247	SlogP: 4.03749	Reactive groups: 0

Topological Properties
Globularity: 0.0211359	Sterimol/B1: 2.89082	Sterimol/B2: 3.266	Sterimol/B3: 3.8251
Sterimol/B4: 4.08672	Sterimol/L: 17.6355

Surface and Volume Properties
Accessible surface: 514.727	Positive charged surface: 293.399	Negative charged surface: 221.328	Volume: 251.5
Hydrophobic surface: 420.977	Hydrophilic surface: 93.75

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

search links for this molecule:

Ions/Tautomers related molecules

MMs02399071
NCID-ZINC04742444