MMsINC Database Search


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MMsINC code: MMs03699621

Type: Neutral
Formula: C₁₃H₂₄N₆O₄P+

SMILES:

P(O)(O)(=O)COC(C[n+]1c2nc(nc(NCC)c2[nH]c1)N(C)C)C

InChI:

InChI=1/C13H23N6O4P/c1-5-14-11-10-12(17-13(16-11)18(3)4)19(7-15-10)6-9(2)23-8-24(20,21)22/h7,9H,5-6,8H2,1-4H3,(H3,14,16,17,20,21,22)/p+1/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-4.63923 kcal/mol

Physical Properties
Molecular Weight: 359.347 g/mol	logS: -1.81147	SlogP: -0.5203	Reactive groups: 0

Topological Properties
Globularity: 0.196272	Sterimol/B1: 2.27193	Sterimol/B2: 4.11352	Sterimol/B3: 5.3547
Sterimol/B4: 8.33724	Sterimol/L: 14.6271

Surface and Volume Properties
Accessible surface: 588.776	Positive charged surface: 488.019	Negative charged surface: 100.757	Volume: 323
Hydrophobic surface: 358.11	Hydrophilic surface: 230.666

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 4
Chiral centers: 1

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.