MMsINC Database Search


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MMsINC code: MMs02036091

Type: Neutral
Formula: C₁₆H₁₀N₄O₂

SMILES:

O=C/1Nc2c(cccc2)\C\1=N\N=C\1/c2c(NC/1=O)cccc2

InChI:

InChI=1/C16H10N4O2/c21-15-13(9-5-1-3-7-11(9)17-15)19-20-14-10-6-2-4-8-12(10)18-16(14)22/h1-8H,(H,17,19,21)(H,18,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.367 kcal/mol

Physical Properties
Molecular Weight: 290.282 g/mol	logS: -4.79236	SlogP: 1.7842	Reactive groups: 0

Topological Properties
Globularity: 2.53122e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.09951	Sterimol/B3: 2.82003
Sterimol/B4: 6.02571	Sterimol/L: 16.7319

Surface and Volume Properties
Accessible surface: 513.624	Positive charged surface: 287.361	Negative charged surface: 226.263	Volume: 260.875
Hydrophobic surface: 336.969	Hydrophilic surface: 176.655

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: no related molecules available.