MMsINC Database Search


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

MMsINC code: MMs02325498

Type: Neutral
Formula: C₁₂H₁₉N₅O₄

SMILES:

O=C1N(C)C(=O)N(c2nc(n(c12)C)N(CCO)CCO)C

InChI:

InChI=1/C12H19N5O4/c1-14-8-9(15(2)12(21)16(3)10(8)20)13-11(14)17(4-6-18)5-7-19/h18-19H,4-7H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.6384 kcal/mol

Physical Properties
Molecular Weight: 297.315 g/mol	logS: -0.8124	SlogP: -0.7879	Reactive groups: 0

Topological Properties
Globularity: 0.145316	Sterimol/B1: 2.01884	Sterimol/B2: 3.75903	Sterimol/B3: 4.74269
Sterimol/B4: 7.61672	Sterimol/L: 13.7958

Surface and Volume Properties
Accessible surface: 507.026	Positive charged surface: 434.657	Negative charged surface: 72.3689	Volume: 268.875
Hydrophobic surface: 330.363	Hydrophilic surface: 176.663

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.