MMsINC Database Search


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

MMsINC code: MMs00558424

Type: Neutral
Formula: C₁₄H₁₂N₄O₃

SMILES:

O=C1NC(=O)N(c2ncn(c12)CC(=O)c1ccccc1)C

InChI:

InChI=1/C14H12N4O3/c1-17-12-11(13(20)16-14(17)21)18(8-15-12)7-10(19)9-5-3-2-4-6-9/h2-6,8H,7H2,1H3,(H,16,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=3.72963 kcal/mol

Physical Properties
Molecular Weight: 284.275 g/mol	logS: -2.89357	SlogP: 1.332	Reactive groups: 0

Topological Properties
Globularity: 0.0766698	Sterimol/B1: 3.27318	Sterimol/B2: 4.0069	Sterimol/B3: 4.07417
Sterimol/B4: 4.80127	Sterimol/L: 15.7784

Surface and Volume Properties
Accessible surface: 491.603	Positive charged surface: 314.143	Negative charged surface: 177.46	Volume: 252.625
Hydrophobic surface: 330.165	Hydrophilic surface: 161.438

Pharmacophoric Properties
Hydrogen bond donors: 1	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.