MMsINC Database Search


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MMsINC code: MMs03809838

Type: Neutral
Formula: C₉H₁₄N₅O₅P

SMILES:

P(O)(O)(=O)COCCCn1c2N=C(NC(=O)c2nc1)N

InChI:

InChI=1/C9H14N5O5P/c10-9-12-7-6(8(15)13-9)11-4-14(7)2-1-3-19-5-20(16,17)18/h4H,1-3,5H2,(H2,16,17,18)(H3,10,12,13,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-13.838 kcal/mol

Physical Properties
Molecular Weight: 303.215 g/mol	logS: -0.48146	SlogP: -1.6892	Reactive groups: 0

Topological Properties
Globularity: 0.048176	Sterimol/B1: 2.46564	Sterimol/B2: 2.92202	Sterimol/B3: 3.54565
Sterimol/B4: 7.58144	Sterimol/L: 15.5992

Surface and Volume Properties
Accessible surface: 510.652	Positive charged surface: 340.504	Negative charged surface: 170.148	Volume: 242.875
Hydrophobic surface: 189.051	Hydrophilic surface: 321.601

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 7	Acid groups: 0	Basic groups: 0
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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Ions/Tautomers related molecules: no related molecules available.