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MMsINC code: MMs03463419

Type: Neutral
Formula: C₁₄H₂₃ClN₅O₄P

SMILES:

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

InChI:

InChI=1/C14H23ClN5O4P/c1-9(2)23-25(21,24-10(3)4)8-22-6-5-20-7-17-11-12(16)18-14(15)19-13(11)20/h7,9-10H,5-6,8H2,1-4H3,(H2,16,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.7527 kcal/mol

Physical Properties
Molecular Weight: 391.796 g/mol	logS: -3.91194	SlogP: 2.2753	Reactive groups: 1

Topological Properties
Globularity: 0.104111	Sterimol/B1: 2.46239	Sterimol/B2: 3.65452	Sterimol/B3: 4.84306
Sterimol/B4: 7.4137	Sterimol/L: 16.8746

Surface and Volume Properties
Accessible surface: 635.943	Positive charged surface: 405.492	Negative charged surface: 230.451	Volume: 346.75
Hydrophobic surface: 394.478	Hydrophilic surface: 241.465

Pharmacophoric Properties
Hydrogen bond donors: 1	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.