MMsINC Database Search


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MMsINC code: MMs03462959

Type: Neutral
Formula: C₁₂H₂₁N₆O₄P

SMILES:

P(O)(O)(=O)COCCn1c2nc(nc(NCC(C)C)c2nc1)N

InChI:

InChI=1/C12H21N6O4P/c1-8(2)5-14-10-9-11(17-12(13)16-10)18(6-15-9)3-4-22-7-23(19,20)21/h6,8H,3-5,7H2,1-2H3,(H2,19,20,21)(H3,13,14,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-5.55104 kcal/mol

Physical Properties
Molecular Weight: 344.312 g/mol	logS: -1.70566	SlogP: -0.1756	Reactive groups: 0

Topological Properties
Globularity: 0.0644314	Sterimol/B1: 2.22826	Sterimol/B2: 2.99858	Sterimol/B3: 4.6927
Sterimol/B4: 7.73017	Sterimol/L: 17.9671

Surface and Volume Properties
Accessible surface: 609.591	Positive charged surface: 444.692	Negative charged surface: 164.899	Volume: 301
Hydrophobic surface: 288.255	Hydrophilic surface: 321.336

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.