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MMsINC code: MMs03727356

Type: Ionized
Formula: C₁₂H₂₂N₆O₄P+

SMILES:

P(O)(O)(=O)COCCn1c2ncnc(NCC[NH+](C)C)c2nc1

InChI:

InChI=1/C12H21N6O4P/c1-17(2)4-3-13-11-10-12(15-7-14-11)18(8-16-10)5-6-22-9-23(19,20)21/h7-8H,3-6,9H2,1-2H3,(H,13,14,15)(H2,19,20,21)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=11.9718 kcal/mol

Physical Properties
Molecular Weight: 345.32 g/mol	logS: -0.52579	SlogP: -2.2693	Reactive groups: 0

Topological Properties
Globularity: 0.0614194	Sterimol/B1: 3.31142	Sterimol/B2: 3.79544	Sterimol/B3: 5.12029
Sterimol/B4: 5.57364	Sterimol/L: 17.6464

Surface and Volume Properties
Accessible surface: 616.277	Positive charged surface: 499.236	Negative charged surface: 117.042	Volume: 308.75
Hydrophobic surface: 321.519	Hydrophilic surface: 294.758

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 7	Acid groups: 0	Basic groups: 1
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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Parent related molecule:

MMs03727355
PUBCHEM-ZINC06437013