MMsINC Database Search


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

MMsINC code: MMs02215092

Type: Neutral
Formula: C₁₂H₁₂N₆O₄

SMILES:

O=C1N(C)C(=O)N(c2nc3N(C)C(=O)N(C)C(=O)c3nc12)C

InChI:

InChI=1/C12H12N6O4/c1-15-7-5(9(19)17(3)11(15)21)13-6-8(14-7)16(2)12(22)18(4)10(6)20/h1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.8876 kcal/mol

Physical Properties
Molecular Weight: 304.266 g/mol	logS: -0.47904	SlogP: -0.2398	Reactive groups: 0

Topological Properties
Globularity: 0.0161869	Sterimol/B1: 1.969	Sterimol/B2: 2.51313	Sterimol/B3: 2.51359
Sterimol/B4: 7.19673	Sterimol/L: 14.0019

Surface and Volume Properties
Accessible surface: 480.63	Positive charged surface: 372.652	Negative charged surface: 107.978	Volume: 253.25
Hydrophobic surface: 285.06	Hydrophilic surface: 195.57

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 6	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.