MMsINC Database Search


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MMsINC code: MMs03218603

Type: Neutral
Formula: C₉H₁₂N₅O₄P

SMILES:

P1(OCC(OC1)Cn1c2ncnc(N)c2nc1)(O)=O

InChI:

InChI=1/C9H12N5O4P/c10-8-7-9(12-3-11-8)14(4-13-7)1-6-2-18-19(15,16)5-17-6/h3-4,6H,1-2,5H2,(H,15,16)(H2,10,11,12)/t6-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.6133 kcal/mol

Physical Properties
Molecular Weight: 285.2 g/mol	logS: -1.07073	SlogP: -0.837	Reactive groups: 0

Topological Properties
Globularity: 0.118687	Sterimol/B1: 2.18883	Sterimol/B2: 2.31122	Sterimol/B3: 4.80502
Sterimol/B4: 6.06461	Sterimol/L: 13.9193

Surface and Volume Properties
Accessible surface: 464.359	Positive charged surface: 344.645	Negative charged surface: 119.714	Volume: 227.625
Hydrophobic surface: 204.855	Hydrophilic surface: 259.504

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 7	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.