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MMsINC code: MMs03809919

Type: Neutral
Formula: C₈H₁₁ClN₅O₄P

SMILES:

Clc1nc(N)c2ncn(c2n1)CCOCP(O)(O)=O

InChI:

InChI=1/C8H11ClN5O4P/c9-8-12-6(10)5-7(13-8)14(3-11-5)1-2-18-4-19(15,16)17/h3H,1-2,4H2,(H2,10,12,13)(H2,15,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=9.85558 kcal/mol

Physical Properties
Molecular Weight: 307.634 g/mol	logS: -1.91274	SlogP: -0.5901	Reactive groups: 1

Topological Properties
Globularity: 0.0993074	Sterimol/B1: 2.28052	Sterimol/B2: 2.79996	Sterimol/B3: 4.31495
Sterimol/B4: 7.37655	Sterimol/L: 14.4239

Surface and Volume Properties
Accessible surface: 498.241	Positive charged surface: 292.961	Negative charged surface: 205.28	Volume: 235.5
Hydrophobic surface: 228.667	Hydrophilic surface: 269.574

Pharmacophoric Properties
Hydrogen bond donors: 4	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.