MMsINC Database Search


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

MMsINC code: MMs03806877

Type: Neutral
Formula: C₁₅H₁₉N₆O₄P

SMILES:

P(O)(O)(=O)COCCn1c2nc(nc(NCc3ccccc3)c2nc1)N

InChI:

InChI=1/C15H19N6O4P/c16-15-19-13(17-8-11-4-2-1-3-5-11)12-14(20-15)21(9-18-12)6-7-25-10-26(22,23)24/h1-5,9H,6-8,10H2,(H2,22,23,24)(H3,16,17,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=8.92795 kcal/mol

Physical Properties
Molecular Weight: 378.329 g/mol	logS: -2.74281	SlogP: 0.635	Reactive groups: 0

Topological Properties
Globularity: 0.0639737	Sterimol/B1: 2.44127	Sterimol/B2: 3.57772	Sterimol/B3: 4.04281
Sterimol/B4: 7.71255	Sterimol/L: 18.8069

Surface and Volume Properties
Accessible surface: 655.297	Positive charged surface: 442.911	Negative charged surface: 212.385	Volume: 331
Hydrophobic surface: 369.164	Hydrophilic surface: 286.133

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 7	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.