MMsINC Database Search


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MMsINC code: MMs02295124

Type: Neutral
Formula: C₉H₁₄N₅O₄P

SMILES:

P(O)(O)(=O)COCC(n1c2ncnc(N)c2nc1)C

InChI:

InChI=1/C9H14N5O4P/c1-6(2-18-5-19(15,16)17)14-4-13-7-8(10)11-3-12-9(7)14/h3-4,6H,2,5H2,1H3,(H2,10,11,12)(H2,15,16,17)/t6-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=17.3917 kcal/mol

Physical Properties
Molecular Weight: 287.216 g/mol	logS: -0.90392	SlogP: -0.8534	Reactive groups: 0

Topological Properties
Globularity: 0.10314	Sterimol/B1: 2.07771	Sterimol/B2: 2.92622	Sterimol/B3: 4.90441
Sterimol/B4: 5.49819	Sterimol/L: 14.9234

Surface and Volume Properties
Accessible surface: 485.284	Positive charged surface: 342.285	Negative charged surface: 142.999	Volume: 237
Hydrophobic surface: 177.297	Hydrophilic surface: 307.987

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.