MMsINC Database Search


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MMsINC code: MMs03699622

Type: Neutral
Formula: C₁₃H₂₃N₆O₄P

SMILES:

P(O)(O)(=O)COC(Cn1c2nc(nc(NCC)c2nc1)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,(H,14,16,17)(H2,20,21,22)/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=8.93573 kcal/mol

Physical Properties
Molecular Weight: 358.339 g/mol	logS: -1.83586	SlogP: 0.0606	Reactive groups: 0

Topological Properties
Globularity: 0.185048	Sterimol/B1: 2.48337	Sterimol/B2: 3.88294	Sterimol/B3: 5.47403
Sterimol/B4: 8.69846	Sterimol/L: 14.5725

Surface and Volume Properties
Accessible surface: 591.88	Positive charged surface: 485.251	Negative charged surface: 106.629	Volume: 322.875
Hydrophobic surface: 388.339	Hydrophilic surface: 203.541

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 7	Acid groups: 0	Basic groups: 0
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.