MMsINC Database Search


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

MMsINC code: MMs00848140

Type: Neutral
Formula: C₁₉H₁₄N₄O

SMILES:

O=C(Nc1cc(ccc1)-c1[nH]c2c(n1)cccc2)c1cccnc1

InChI:

InChI=1/C19H14N4O/c24-19(14-6-4-10-20-12-14)21-15-7-3-5-13(11-15)18-22-16-8-1-2-9-17(16)23-18/h1-12H,(H,21,24)(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.4158 kcal/mol

Physical Properties
Molecular Weight: 314.348 g/mol	logS: -5.20209	SlogP: 3.8772	Reactive groups: 0

Topological Properties
Globularity: 0.0107407	Sterimol/B1: 2.63209	Sterimol/B2: 2.8077	Sterimol/B3: 3.56318
Sterimol/B4: 7.82273	Sterimol/L: 17.8962

Surface and Volume Properties
Accessible surface: 563.02	Positive charged surface: 341.293	Negative charged surface: 221.727	Volume: 298.75
Hydrophobic surface: 474.602	Hydrophilic surface: 88.418

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.