MMsINC Database Search


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MMsINC code: MMs03762061

Type: Neutral
Formula: C₉H₁₄N₅O₅P

SMILES:

P(O)(O)(=O)COCC(n1c2N=C(NC(=O)c2nc1)N)C

InChI:

InChI=1/C9H14N5O5P/c1-5(2-19-4-20(16,17)18)14-3-11-6-7(14)12-9(10)13-8(6)15/h3,5H,2,4H2,1H3,(H2,16,17,18)(H3,10,12,13,15)/t5-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-6.5785 kcal/mol

Physical Properties
Molecular Weight: 303.215 g/mol	logS: -0.6069	SlogP: -1.6892	Reactive groups: 0

Topological Properties
Globularity: 0.151743	Sterimol/B1: 2.18309	Sterimol/B2: 2.21368	Sterimol/B3: 5.46047
Sterimol/B4: 6.69628	Sterimol/L: 13.5812

Surface and Volume Properties
Accessible surface: 503.451	Positive charged surface: 319.313	Negative charged surface: 184.138	Volume: 242.25
Hydrophobic surface: 162.666	Hydrophilic surface: 340.785

Pharmacophoric Properties
Hydrogen bond donors: 5	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.