MMsINC Database Search


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

MMsINC code: MMs00330813

Type: Neutral
Formula: C₁₆H₁₆N₄O₃

SMILES:

O=C1N(C)C(=O)N(c2ncn(c12)CC(=O)c1ccc(cc1)C)C

InChI:

InChI=1/C16H16N4O3/c1-10-4-6-11(7-5-10)12(21)8-20-9-17-14-13(20)15(22)19(3)16(23)18(14)2/h4-7,9H,8H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=14.7939 kcal/mol

Physical Properties
Molecular Weight: 312.329 g/mol	logS: -3.2615	SlogP: 1.98262	Reactive groups: 0

Topological Properties
Globularity: 0.0598586	Sterimol/B1: 3.5082	Sterimol/B2: 3.85359	Sterimol/B3: 4.46209
Sterimol/B4: 5.53571	Sterimol/L: 16.7441

Surface and Volume Properties
Accessible surface: 547.201	Positive charged surface: 379.672	Negative charged surface: 167.529	Volume: 289.25
Hydrophobic surface: 433.982	Hydrophilic surface: 113.219

Pharmacophoric Properties
Hydrogen bond donors: 0	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.