MMsINC Database Search


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

MMsINC code: MMs02139536

Type: Neutral
Formula: C₁₆H₁₄N₄O₂

SMILES:

O=C1N(N(C(=O)Nc2ccccc2)C)C=Nc2c1cccc2

InChI:

InChI=1/C16H14N4O2/c1-19(16(22)18-12-7-3-2-4-8-12)20-11-17-14-10-6-5-9-13(14)15(20)21/h2-11H,1H3,(H,18,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.9106 kcal/mol

Physical Properties
Molecular Weight: 294.314 g/mol	logS: -3.82532	SlogP: 2.8811	Reactive groups: 0

Topological Properties
Globularity: 0.0968945	Sterimol/B1: 2.07202	Sterimol/B2: 3.28138	Sterimol/B3: 4.53136
Sterimol/B4: 8.34141	Sterimol/L: 15.1351

Surface and Volume Properties
Accessible surface: 523.934	Positive charged surface: 314.279	Negative charged surface: 209.655	Volume: 276.625
Hydrophobic surface: 442.403	Hydrophilic surface: 81.531

Pharmacophoric Properties
Hydrogen bond donors: 1	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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.