MMsINC Database Search


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

MMsINC code: MMs00426031

Type: Neutral
Formula: C₉H₁₃N₅O₄

SMILES:

O=C1NC(=O)N(c2nc(n(c12)CC(O)CO)N)C

InChI:

InChI=1/C9H13N5O4/c1-13-6-5(7(17)12-9(13)18)14(8(10)11-6)2-4(16)3-15/h4,15-16H,2-3H2,1H3,(H2,10,11)(H,12,17,18)/t4-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-13.3339 kcal/mol

Physical Properties
Molecular Weight: 255.234 g/mol	logS: -0.71186	SlogP: -1.6155	Reactive groups: 0

Topological Properties
Globularity: 0.0587062	Sterimol/B1: 2.6072	Sterimol/B2: 3.41323	Sterimol/B3: 4.29391
Sterimol/B4: 5.26002	Sterimol/L: 13.3615

Surface and Volume Properties
Accessible surface: 436.672	Positive charged surface: 321.662	Negative charged surface: 115.01	Volume: 214
Hydrophobic surface: 154.609	Hydrophilic surface: 282.063

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.