MMsINC Database Search


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

MMsINC code: MMs03483953

Type: Neutral
Formula: C₁₈H₁₄N₄O

SMILES:

O(Cc1[nH]nc(n1)-c1cccnc1)c1cc2c(cc1)cccc2

InChI:

InChI=1/C18H14N4O/c1-2-5-14-10-16(8-7-13(14)4-1)23-12-17-20-18(22-21-17)15-6-3-9-19-11-15/h1-11H,12H2,(H,20,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.8199 kcal/mol

Physical Properties
Molecular Weight: 302.337 g/mol	logS: -4.93888	SlogP: 3.8653	Reactive groups: 0

Topological Properties
Globularity: 0.0016568	Sterimol/B1: 2.37479	Sterimol/B2: 2.37531	Sterimol/B3: 3.99098
Sterimol/B4: 4.34676	Sterimol/L: 19.8994

Surface and Volume Properties
Accessible surface: 567.371	Positive charged surface: 348.359	Negative charged surface: 207.941	Volume: 292.25
Hydrophobic surface: 470.96	Hydrophilic surface: 96.411

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.