MMsINC Database Search


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MMsINC code: MMs03150284

Type: Neutral
Formula: C₁₇H₂₂ClN₅O₅

SMILES:

Clc1ncnc2n(cnc12)CCCCC(NC=O)(C(OCC)=O)C(OCC)=O

InChI:

InChI=1/C17H22ClN5O5/c1-3-27-15(25)17(22-11-24,16(26)28-4-2)7-5-6-8-23-10-21-12-13(18)19-9-20-14(12)23/h9-11H,3-8H2,1-2H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.0546 kcal/mol

Physical Properties
Molecular Weight: 411.846 g/mol	logS: -4.55642	SlogP: 1.5274	Reactive groups: 0

Topological Properties
Globularity: 0.0809479	Sterimol/B1: 2.50538	Sterimol/B2: 3.48977	Sterimol/B3: 4.53256
Sterimol/B4: 9.21128	Sterimol/L: 19.3303

Surface and Volume Properties
Accessible surface: 686.998	Positive charged surface: 458.784	Negative charged surface: 228.214	Volume: 364.875
Hydrophobic surface: 447.581	Hydrophilic surface: 239.417

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 6	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.