MMsINC Database Search


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

MMsINC code: MMs03809850

Type: Neutral
Formula: C₉H₁₃N₅O₃

SMILES:

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

InChI:

InChI=1/C9H13N5O3/c10-9-12-7-6(8(17)13-9)11-4-14(7)3-5(16)1-2-15/h4-5,15-16H,1-3H2,(H3,10,12,13,17)/t5-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=12.6151 kcal/mol

Physical Properties
Molecular Weight: 239.235 g/mol	logS: -0.89776	SlogP: -1.4176	Reactive groups: 0

Topological Properties
Globularity: 0.0633387	Sterimol/B1: 2.3188	Sterimol/B2: 2.96025	Sterimol/B3: 3.18795
Sterimol/B4: 7.07089	Sterimol/L: 13.5917

Surface and Volume Properties
Accessible surface: 437.669	Positive charged surface: 323.502	Negative charged surface: 114.167	Volume: 209.375
Hydrophobic surface: 180.636	Hydrophilic surface: 257.033

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.