MMsINC Database Search


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

MMsINC code: MMs03704613

Type: Neutral
Formula: C₁₁H₁₅N₇O₃

SMILES:

OC(=O)CN(C(=O)Cn1c2ncnc(N)c2nc1)CCN

InChI:

InChI=1/C11H15N7O3/c12-1-2-17(4-8(20)21)7(19)3-18-6-16-9-10(13)14-5-15-11(9)18/h5-6H,1-4,12H2,(H,20,21)(H2,13,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.1903 kcal/mol

Physical Properties
Molecular Weight: 293.287 g/mol	logS: -1.15187	SlogP: -1.4532	Reactive groups: 0

Topological Properties
Globularity: 0.114164	Sterimol/B1: 2.2897	Sterimol/B2: 3.69129	Sterimol/B3: 5.62641
Sterimol/B4: 6.91276	Sterimol/L: 13.8711

Surface and Volume Properties
Accessible surface: 514.366	Positive charged surface: 386.477	Negative charged surface: 127.889	Volume: 257.375
Hydrophobic surface: 173.102	Hydrophilic surface: 341.264

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 7	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.