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MMsINC code: MMs02340471

Type: Neutral
Formula: C₉H₁₅IN₃O₇P

SMILES:

IC1N(C2OC(COP(O)(O)=O)C(O)C2)C(=O)N=C(N)C1

InChI:

InChI=1/C9H15IN3O7P/c10-6-2-7(11)12-9(15)13(6)8-1-4(14)5(20-8)3-19-21(16,17)18/h4-6,8,14H,1-3H2,(H2,11,12,15)(H2,16,17,18)/t4-,5-,6-,8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-68.5304 kcal/mol

Physical Properties
Molecular Weight: 435.111 g/mol	logS: -1.56265	SlogP: -1.1347	Reactive groups: 0

Topological Properties
Globularity: 0.072739	Sterimol/B1: 2.36352	Sterimol/B2: 3.31679	Sterimol/B3: 4.8061
Sterimol/B4: 7.10998	Sterimol/L: 15.2372

Surface and Volume Properties
Accessible surface: 536.523	Positive charged surface: 305.699	Negative charged surface: 230.825	Volume: 273.75
Hydrophobic surface: 219.934	Hydrophilic surface: 316.589

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 8	Acid groups: 0	Basic groups: 0
Chiral centers: 4

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

MMs02340472
NCID-ZINC01714182