MMsINC Database Search


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

MMsINC code: MMs03033465

Type: Neutral
Formula: C₁₀H₁₅N₅O₃

SMILES:

O=C1NC(=Nc2n(cnc12)CCC(O)CCO)N

InChI:

InChI=1/C10H15N5O3/c11-10-13-8-7(9(18)14-10)12-5-15(8)3-1-6(17)2-4-16/h5-6,16-17H,1-4H2,(H3,11,13,14,18)/t6-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=6.98971 kcal/mol

Physical Properties
Molecular Weight: 253.262 g/mol	logS: -1.09953	SlogP: -1.0275	Reactive groups: 0

Topological Properties
Globularity: 0.0500931	Sterimol/B1: 2.3892	Sterimol/B2: 2.88698	Sterimol/B3: 3.2602
Sterimol/B4: 7.30692	Sterimol/L: 14.7809

Surface and Volume Properties
Accessible surface: 473.117	Positive charged surface: 350.873	Negative charged surface: 122.245	Volume: 225.75
Hydrophobic surface: 203.146	Hydrophilic surface: 269.971

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.