MMsINC Database Search


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

MMsINC code: MMs03766864

Type: Neutral
Formula: C₁₈H₁₄N₄O₃

SMILES:

OC=1N(c2c(cccc2)C(=O)C=1C(=O)Nc1[nH]c2c(n1)cccc2)C

InChI:

InChI=1/C18H14N4O3/c1-22-13-9-5-2-6-10(13)15(23)14(17(22)25)16(24)21-18-19-11-7-3-4-8-12(11)20-18/h2-9,25H,1H3,(H2,19,20,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.1091 kcal/mol

Physical Properties
Molecular Weight: 334.335 g/mol	logS: -5.02936	SlogP: 2.6037	Reactive groups: 1

Topological Properties
Globularity: 0.040834	Sterimol/B1: 2.10866	Sterimol/B2: 3.46573	Sterimol/B3: 4.20398
Sterimol/B4: 7.30178	Sterimol/L: 18.1683

Surface and Volume Properties
Accessible surface: 559.09	Positive charged surface: 329.704	Negative charged surface: 229.386	Volume: 298.875
Hydrophobic surface: 406.349	Hydrophilic surface: 152.741

Pharmacophoric Properties
Hydrogen bond donors: 5	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.