MMsINC Database Search


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MMsINC code: MMs02429462

Type: Neutral
Formula: C₁₆H₁₅N₃O₂

SMILES:

O=C(Nc1ccc(N=Nc2ccccc2)cc1)\C=C(/O)\C

InChI:

InChI=1/C16H15N3O2/c1-12(20)11-16(21)17-13-7-9-15(10-8-13)19-18-14-5-3-2-4-6-14/h2-11,20H,1H3,(H,17,21)/b12-11-,19-18+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.1817 kcal/mol

Physical Properties
Molecular Weight: 281.315 g/mol	logS: -3.66703	SlogP: 4.5023	Reactive groups: 0

Topological Properties
Globularity: 0.00743292	Sterimol/B1: 2.44451	Sterimol/B2: 2.72706	Sterimol/B3: 3.29546
Sterimol/B4: 5.53888	Sterimol/L: 19.233

Surface and Volume Properties
Accessible surface: 559.854	Positive charged surface: 305.466	Negative charged surface: 254.388	Volume: 272.5
Hydrophobic surface: 485.739	Hydrophilic surface: 74.115

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

MMs02429464 NCID-ZINC05023936	MMs02429466 NCID-ZINC05023936	MMs02429463 NCID-ZINC05023936
MMs02429465 NCID-ZINC05023936