MMsINC Database Search


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

MMsINC code: MMs02384431

Type: Neutral
Formula: C₁₀H₁₄N₆O₃

SMILES:

O1C(CO)C(N)C(O)C1n1c2ncnc(N)c2nc1

InChI:

InChI=1/C10H14N6O3/c11-5-4(1-17)19-10(7(5)18)16-3-15-6-8(12)13-2-14-9(6)16/h2-5,7,10,17-18H,1,11H2,(H2,12,13,14)/t4-,5+,7+,10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.3267 kcal/mol

Physical Properties
Molecular Weight: 266.261 g/mol	logS: -0.85658	SlogP: -1.9181	Reactive groups: 0

Topological Properties
Globularity: 0.0949467	Sterimol/B1: 2.45835	Sterimol/B2: 2.73351	Sterimol/B3: 4.51739
Sterimol/B4: 5.38091	Sterimol/L: 13.7494

Surface and Volume Properties
Accessible surface: 454.487	Positive charged surface: 354.76	Negative charged surface: 99.7271	Volume: 228.25
Hydrophobic surface: 165.578	Hydrophilic surface: 288.909

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 7	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.