MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02399071

Type: Ionized
Formula: C₁₅H₁₃N₂O₂-

SMILES:

O=C([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)/p-1/b17-16+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.6506 kcal/mol

Physical Properties
Molecular Weight: 253.281 g/mol	logS: -4.04292	SlogP: 2.70279	Reactive groups: 0

Topological Properties
Globularity: 0.0339039	Sterimol/B1: 3.19216	Sterimol/B2: 3.49698	Sterimol/B3: 3.66671
Sterimol/B4: 3.91696	Sterimol/L: 16.3074

Surface and Volume Properties
Accessible surface: 514.702	Positive charged surface: 261.997	Negative charged surface: 252.704	Volume: 249.25
Hydrophobic surface: 427.665	Hydrophilic surface: 87.037

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 2	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:

Parent related molecule:

MMs02399070
NCID-ZINC04742444