MMsINC Database Search


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

MMsINC code: MMs02479750

Type: Neutral
Formula: C₁₄H₂₂N₆O₃

SMILES:

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

InChI:

InChI=1/C14H22N6O3/c1-3-4-19(2)12-10-13(17-6-16-12)20(7-18-10)14-11(22)9(15)8(5-21)23-14/h6-9,11,14,21-22H,3-5,15H2,1-2H3/t8-,9+,11+,14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=144.27 kcal/mol

Physical Properties
Molecular Weight: 322.369 g/mol	logS: -1.59209	SlogP: -0.6541	Reactive groups: 0

Topological Properties
Globularity: 0.053142	Sterimol/B1: 3.55801	Sterimol/B2: 3.57552	Sterimol/B3: 4.03785
Sterimol/B4: 5.20127	Sterimol/L: 17.6412

Surface and Volume Properties
Accessible surface: 561.508	Positive charged surface: 460.11	Negative charged surface: 101.398	Volume: 297.375
Hydrophobic surface: 333.062	Hydrophilic surface: 228.446

Pharmacophoric Properties
Hydrogen bond donors: 3	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.