MMsINC Database Search


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

MMsINC code: MMs02586421

Type: Neutral
Formula: C₁₉H₁₆N₄O₂

SMILES:

O=C1CN(C(N)=C1c1[nH]c2c(n1)cccc2)c1cc(ccc1)C(=O)C

InChI:

InChI=1/C19H16N4O2/c1-11(24)12-5-4-6-13(9-12)23-10-16(25)17(18(23)20)19-21-14-7-2-3-8-15(14)22-19/h2-9H,10,20H2,1H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.6863 kcal/mol

Physical Properties
Molecular Weight: 332.363 g/mol	logS: -4.45245	SlogP: 2.4821	Reactive groups: 1

Topological Properties
Globularity: 0.0500051	Sterimol/B1: 2.7716	Sterimol/B2: 4.01074	Sterimol/B3: 5.3274
Sterimol/B4: 5.3302	Sterimol/L: 18.6534

Surface and Volume Properties
Accessible surface: 576.419	Positive charged surface: 343.393	Negative charged surface: 233.026	Volume: 311.25
Hydrophobic surface: 414.195	Hydrophilic surface: 162.224

Pharmacophoric Properties
Hydrogen bond donors: 3	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: no related molecules available.