MMsINC Database Search


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MMsINC code: MMs03806591

Type: Neutral
Formula: C₁₆H₂₁N₆O₄P

SMILES:

P(O)(O)(=O)COCCn1c2nc(nc(NCCc3ccccc3)c2nc1)N

InChI:

InChI=1/C16H21N6O4P/c17-16-20-14(18-7-6-12-4-2-1-3-5-12)13-15(21-16)22(10-19-13)8-9-26-11-27(23,24)25/h1-5,10H,6-9,11H2,(H2,23,24,25)(H3,17,18,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=15.6264 kcal/mol

Physical Properties
Molecular Weight: 392.356 g/mol	logS: -2.80428	SlogP: 0.41107	Reactive groups: 0

Topological Properties
Globularity: 0.0622436	Sterimol/B1: 3.19634	Sterimol/B2: 3.77535	Sterimol/B3: 5.16601
Sterimol/B4: 5.4541	Sterimol/L: 20.5086

Surface and Volume Properties
Accessible surface: 684.958	Positive charged surface: 468.839	Negative charged surface: 216.119	Volume: 343.625
Hydrophobic surface: 395.874	Hydrophilic surface: 289.084

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

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Ions/Tautomers related molecules: no related molecules available.