MMsINC Database Search


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

MMsINC code: MMs00138573

Type: Neutral
Formula: C₉H₁₃N₅O₃

SMILES:

O=C1NC(=O)N(c2nc(n(c12)CCO)NC)C

InChI:

InChI=1/C9H13N5O3/c1-10-8-11-6-5(14(8)3-4-15)7(16)12-9(17)13(6)2/h15H,3-4H2,1-2H3,(H,10,11)(H,12,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-26.9135 kcal/mol

Physical Properties
Molecular Weight: 239.235 g/mol	logS: -0.98998	SlogP: -0.5169	Reactive groups: 0

Topological Properties
Globularity: 0.068051	Sterimol/B1: 2.02831	Sterimol/B2: 2.71748	Sterimol/B3: 2.78078
Sterimol/B4: 8.18131	Sterimol/L: 11.7337

Surface and Volume Properties
Accessible surface: 440.074	Positive charged surface: 351.862	Negative charged surface: 88.2125	Volume: 209.5
Hydrophobic surface: 232.412	Hydrophilic surface: 207.662

Pharmacophoric Properties
Hydrogen bond donors: 3	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.