MMsINC Database Search


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

MMsINC code: MMs02212656

Type: Neutral
Formula: C₁₁H₁₅N₅O₃

SMILES:

OC1C(O)C(n2c3ncnc(N)c3nc2)CC1CO

InChI:

InChI=1/C11H15N5O3/c12-10-7-11(14-3-13-10)16(4-15-7)6-1-5(2-17)8(18)9(6)19/h3-6,8-9,17-19H,1-2H2,(H2,12,13,14)/t5-,6-,8-,9+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.0369 kcal/mol

Physical Properties
Molecular Weight: 265.273 g/mol	logS: -1.21741	SlogP: -1.2209	Reactive groups: 0

Topological Properties
Globularity: 0.107518	Sterimol/B1: 2.21397	Sterimol/B2: 2.58541	Sterimol/B3: 4.83105
Sterimol/B4: 4.96078	Sterimol/L: 14.6285

Surface and Volume Properties
Accessible surface: 468.261	Positive charged surface: 363.345	Negative charged surface: 104.916	Volume: 232.75
Hydrophobic surface: 180.062	Hydrophilic surface: 288.199

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 4

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.