MMsINC Database Search


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

MMsINC code: MMs01558174

Type: Neutral
Formula: C₁₃H₁₈N₆O₃

SMILES:

O=C1N(C(NC(=O)NC)C(NC(=O)N)N1C)c1ccccc1

InChI:

InChI=1/C13H18N6O3/c1-15-12(21)17-10-9(16-11(14)20)18(2)13(22)19(10)8-6-4-3-5-7-8/h3-7,9-10H,1-2H3,(H3,14,16,20)(H2,15,17,21)/t9-,10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-16.3343 kcal/mol

Physical Properties
Molecular Weight: 306.326 g/mol	logS: -1.26008	SlogP: -0.1921	Reactive groups: 1

Topological Properties
Globularity: 0.129182	Sterimol/B1: 2.15691	Sterimol/B2: 2.88504	Sterimol/B3: 4.26464
Sterimol/B4: 9.79259	Sterimol/L: 13.574

Surface and Volume Properties
Accessible surface: 534.559	Positive charged surface: 380.05	Negative charged surface: 154.508	Volume: 277.125
Hydrophobic surface: 326.221	Hydrophilic surface: 208.338

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.