MMsINC Database Search


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

MMsINC code: MMs02838730

Type: Neutral
Formula: C₁₀H₁₃N₅O₃

SMILES:

O=C1NC(=O)N(c2nc(n(c12)C)CCC(=O)N)C

InChI:

InChI=1/C10H13N5O3/c1-14-6(4-3-5(11)16)12-8-7(14)9(17)13-10(18)15(8)2/h3-4H2,1-2H3,(H2,11,16)(H,13,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-28.971 kcal/mol

Physical Properties
Molecular Weight: 251.246 g/mol	logS: -0.82165	SlogP: -0.50323	Reactive groups: 0

Topological Properties
Globularity: 0.0655581	Sterimol/B1: 2.16376	Sterimol/B2: 2.84985	Sterimol/B3: 3.43765
Sterimol/B4: 6.92013	Sterimol/L: 14.0616

Surface and Volume Properties
Accessible surface: 451.508	Positive charged surface: 335.22	Negative charged surface: 116.288	Volume: 217.875
Hydrophobic surface: 202.974	Hydrophilic surface: 248.534

Pharmacophoric Properties
Hydrogen bond donors: 2	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.