MMsINC Database Search


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MMsINC code: MMs03417979

Type: Neutral
Formula: C₁₀H₁₄N₅O₅P

SMILES:

P(O)(O)(=O)COC(C=C)Cn1c2N=C(NC(=O)c2nc1)N

InChI:

InChI=1/C10H14N5O5P/c1-2-6(20-5-21(17,18)19)3-15-4-12-7-8(15)13-10(11)14-9(7)16/h2,4,6H,1,3,5H2,(H2,17,18,19)(H3,11,13,14,16)/t6-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=0.997225 kcal/mol

Physical Properties
Molecular Weight: 315.226 g/mol	logS: -0.77592	SlogP: -1.5247	Reactive groups: 0

Topological Properties
Globularity: 0.279099	Sterimol/B1: 2.68007	Sterimol/B2: 3.49908	Sterimol/B3: 5.19995
Sterimol/B4: 6.76341	Sterimol/L: 12.5203

Surface and Volume Properties
Accessible surface: 483.058	Positive charged surface: 315.112	Negative charged surface: 167.946	Volume: 254.5
Hydrophobic surface: 167.373	Hydrophilic surface: 315.685

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.